[3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C220H244BrCl2FN10O49 — CID 158830905

IUPAC[3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1c(C)cc(C(=O)Oc2ccc(NC)cc2)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)c(Cl)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)c(F)c1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1Br.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1Cl.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1OC.CNc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCC4CO4)cc3)cc2)cc1.CNc1ccc(OC(=O)c2ccc(OCCCCC3CO3)c(OC)c2)cc1.CNc1ccc(OC(=O)c2ccc(OCCCCCC3CO3)cc2)cc1
InChIInChI=1S/C27H29NO4.C23H27NO5.C22H25NO6.C22H25NO5.C21H22BrNO5.2C21H22ClNO5.C21H22FNO5.C21H25NO5.C21H25NO4/c1-28-23-12-16-25(17-13-23)32-27(29)22-8-6-20(7-9-22)21-10-14-24(15-11-21)30-18-4-2-3-5-26-19-31-26;1-5-21(25)27-12-6-7-13-28-22-16(2)14-18(15-17(22)3)23(26)29-20-10-8-19(24-4)9-11-20;1-4-21(24)28-14-6-5-13-27-19-12-7-16(15-20(19)26-3)22(25)29-18-10-8-17(23-2)9-11-18;1-4-21(24)27-14-6-5-13-26-18-9-7-17(8-10-18)22(25)28-19-11-12-20(23-3)16(2)15-19;2*1-3-20(24)27-13-5-4-12-26-19-11-6-15(14-18(19)22)21(25)28-17-9-7-16(23-2)8-10-17;1-3-20(24)27-13-5-4-12-26-16-8-6-15(7-9-16)21(25)28-17-10-11-19(23-2)18(22)14-17;1-3-20(24)27-13-5-4-12-26-17-10-11-18(19(22)14-17)21(25)28-16-8-6-15(23-2)7-9-16;1-22-16-7-9-17(10-8-16)27-21(23)15-6-11-19(20(13-15)24-2)25-12-4-3-5-18-14-26-18;1-22-17-8-12-19(13-9-17)26-21(23)16-6-10-18(11-7-16)24-14-4-2-3-5-20-15-25-20/h6-17,26,28H,2-5,18-19H2,1H3;5,8-11,14-15,24H,1,6-7,12-13H2,2-4H3;4,7-12,15,23H,1,5-6,13-14H2,2-3H3;4,7-12,15,23H,1,5-6,13-14H2,2-3H3;4*3,6-11,14,23H,1,4-5,12-13H2,2H3;6-11,13,18,22H,3-5,12,14H2,1-2H3;6-13,20,22H,2-5,14-15H2,1H3
InChIKeyIXALYTHDMGXAFX-UHFFFAOYSA-N
MW3982.20 g/mol
LogP44.13
Rot. Bonds102

About [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 158830905) has the molecular formula C220H244BrCl2FN10O49 and a molecular weight of 3982.20 g/mol. Its IUPAC name is [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID158830905
Molecular FormulaC220H244BrCl2FN10O49
Molecular Weight3982.20 g/mol
Exact Mass3977.55
IUPAC Name[3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1c(C)cc(C(=O)Oc2ccc(NC)cc2)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)c(Cl)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)c(F)c1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1Br.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1Cl.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1OC.CNc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCC4CO4)cc3)cc2)cc1.CNc1ccc(OC(=O)c2ccc(OCCCCC3CO3)c(OC)c2)cc1.CNc1ccc(OC(=O)c2ccc(OCCCCCC3CO3)cc2)cc1
InChIInChI=1S/C27H29NO4.C23H27NO5.C22H25NO6.C22H25NO5.C21H22BrNO5.2C21H22ClNO5.C21H22FNO5.C21H25NO5.C21H25NO4/c1-28-23-12-16-25(17-13-23)32-27(29)22-8-6-20(7-9-22)21-10-14-24(15-11-21)30-18-4-2-3-5-26-19-31-26;1-5-21(25)27-12-6-7-13-28-22-16(2)14-18(15-17(22)3)23(26)29-20-10-8-19(24-4)9-11-20;1-4-21(24)28-14-6-5-13-27-19-12-7-16(15-20(19)26-3)22(25)29-18-10-8-17(23-2)9-11-18;1-4-21(24)27-14-6-5-13-26-18-9-7-17(8-10-18)22(25)28-19-11-12-20(23-3)16(2)15-19;2*1-3-20(24)27-13-5-4-12-26-19-11-6-15(14-18(19)22)21(25)28-17-9-7-16(23-2)8-10-17;1-3-20(24)27-13-5-4-12-26-16-8-6-15(7-9-16)21(25)28-17-10-11-19(23-2)18(22)14-17;1-3-20(24)27-13-5-4-12-26-17-10-11-18(19(22)14-17)21(25)28-16-8-6-15(23-2)7-9-16;1-22-16-7-9-17(10-8-16)27-21(23)15-6-11-19(20(13-15)24-2)25-12-4-3-5-18-14-26-18;1-22-17-8-12-19(13-9-17)26-21(23)16-6-10-18(11-7-16)24-14-4-2-3-5-20-15-25-20/h6-17,26,28H,2-5,18-19H2,1H3;5,8-11,14-15,24H,1,6-7,12-13H2,2-4H3;4,7-12,15,23H,1,5-6,13-14H2,2-3H3;4,7-12,15,23H,1,5-6,13-14H2,2-3H3;4*3,6-11,14,23H,1,4-5,12-13H2,2H3;6-11,13,18,22H,3-5,12,14H2,1-2H3;6-13,20,22H,2-5,14-15H2,1H3
InChIKeyIXALYTHDMGXAFX-UHFFFAOYSA-N
XLogP44.13
TPSA715.75 Ų
H-Bond Donors10
H-Bond Acceptors59
Rotatable Bonds102
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003982.20
LogP ≤ 544.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

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Related Compounds

[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate;[4-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;4-[(3-methyloxetan-3-yl)methoxy]butyl 4-[4-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl]benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-[4-(oxiran-2-yl)butoxycarbonyl]phenoxy]carbonylphenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl]phenoxy]carbonylphenyl] 3,4-bis(4-prop-2-enoyloxybutoxy)benzoate
CID 157235669
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoyl]oxyphenyl] 4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 160744420
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[7-(2-fluoro-4-prop-2-enoyloxybenzoyl)oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-methyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;bis(1-propoxypropane)
CID 158957364
[3-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]amino]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)benzoyl]amino]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 158483728
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 158830905) is [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1c(C)cc(C(=O)Oc2ccc(NC)cc2)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)c(Cl)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)c(F)c1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1Br.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1Cl.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC)cc2)cc1OC.CNc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCC4CO4)cc3)cc2)cc1.CNc1ccc(OC(=O)c2ccc(OCCCCC3CO3)c(OC)c2)cc1.CNc1ccc(OC(=O)c2ccc(OCCCCCC3CO3)cc2)cc1.
What is the InChIKey of [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is IXALYTHDMGXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4.C23H27NO5.C22H25NO6.C22H25NO5.C21H22BrNO5.2C21H22ClNO5.C21H22FNO5.C21H25NO5.C21H25NO4/c1-28-23-12-16-25(17-13-23)32-27(29)22-8-6-20(7-9-22)21-10-14-24(15-11-21)30-18-4-2-3-5-26-19-31-26;1-5-21(25)27-12-6-7-13-28-22-16(2)14-18(15-17(22)3)23(26)29-20-10-8-19(24-4)9-11-20;1-4-21(24)28-14-6-5-13-27-19-12-7-16(15-20(19)26-3)22(25)29-18-10-8-17(23-2)9-11-18;1-4-21(24)27-14-6-5-13-26-18-9-7-17(8-10-18)22(25)28-19-11-12-20(23-3)16(2)15-19;2*1-3-20(24)27-13-5-4-12-26-19-11-6-15(14-18(19)22)21(25)28-17-9-7-16(23-2)8-10-17;1-3-20(24)27-13-5-4-12-26-16-8-6-15(7-9-16)21(25)28-17-10-11-19(23-2)18(22)14-17;1-3-20(24)27-13-5-4-12-26-17-10-11-18(19(22)14-17)21(25)28-16-8-6-15(23-2)7-9-16;1-22-16-7-9-17(10-8-16)27-21(23)15-6-11-19(20(13-15)24-2)25-12-4-3-5-18-14-26-18;1-22-17-8-12-19(13-9-17)26-21(23)16-6-10-18(11-7-16)24-14-4-2-3-5-20-15-25-20/h6-17,26,28H,2-5,18-19H2,1H3;5,8-11,14-15,24H,1,6-7,12-13H2,2-4H3;4,7-12,15,23H,1,5-6,13-14H2,2-3H3;4,7-12,15,23H,1,5-6,13-14H2,2-3H3;4*3,6-11,14,23H,1,4-5,12-13H2,2H3;6-11,13,18,22H,3-5,12,14H2,1-2H3;6-13,20,22H,2-5,14-15H2,1H3.
What are the key properties of [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 3982.20 g/mol, XLogP of 44.13, 102 rotatable bonds, 10 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-bromo-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-chloro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3,5-dimethyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 3-methoxy-4-[4-(oxiran-2-yl)butoxy]benzoate;[4-(methylamino)phenyl] 3-methoxy-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(methylamino)phenyl] 4-[5-(oxiran-2-yl)pentoxy]benzoate;[4-(methylamino)phenyl] 4-[4-[5-(oxiran-2-yl)pentoxy]phenyl]benzoate;[3-methyl-4-(methylamino)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 158830905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).