[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C199H198F28O49 — CID 157137165

IUPAC[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)cc1.CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCC(F)(F)F)cc2)cc1.CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.CC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.CC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.COc1cc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCCOC(C)=O)cc2)ccc1OCCCC(F)(F)F
InChIInChI=1S/C46H40F10O10.C44H40F6O10.C29H33F3O8.C28H31F3O7.C27H29F3O7.C25H25F3O7/c1-30(28-63-39(57)22-8-31-4-14-37(15-5-31)65-41(59)33-10-18-35(19-11-33)61-26-2-24-43(47,48)45(51,52)53)29-64-40(58)23-9-32-6-16-38(17-7-32)66-42(60)34-12-20-36(21-13-34)62-27-3-25-44(49,50)46(54,55)56;1-30(28-57-39(51)22-8-31-4-14-37(15-5-31)59-41(53)33-10-18-35(19-11-33)55-26-2-24-43(45,46)47)29-58-40(52)23-9-32-6-16-38(17-7-32)60-42(54)34-12-20-36(21-13-34)56-27-3-25-44(48,49)50;1-21(33)37-17-5-3-4-6-18-39-27(34)15-10-22-8-12-24(13-9-22)40-28(35)23-11-14-25(26(20-23)36-2)38-19-7-16-29(30,31)32;1-21(32)35-18-4-2-3-5-19-37-26(33)16-9-22-7-12-25(13-8-22)38-27(34)23-10-14-24(15-11-23)36-20-6-17-28(29,30)31;1-20(31)34-17-4-2-3-5-18-36-25(32)15-8-21-6-11-24(12-7-21)37-26(33)22-9-13-23(14-10-22)35-19-16-27(28,29)30;1-18(29)32-16-4-2-3-5-17-33-23(30)15-8-19-6-11-21(12-7-19)34-24(31)20-9-13-22(14-10-20)35-25(26,27)28/h4-23,30H,2-3,24-29H2,1H3;4-23,30H,2-3,24-29H2,1H3;8-15,20H,3-7,16-19H2,1-2H3;7-16H,2-6,17-20H2,1H3;6-15H,2-5,16-19H2,1H3;6-15H,2-5,16-17H2,1H3/b2*22-8+,23-9+;15-10+;16-9+;2*15-8+
InChIKeyAJTGCQQSHSIAKJ-LOWRLDRBSA-N
MW3905.67 g/mol
LogP45.33
Rot. Bonds99

About [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 157137165) has the molecular formula C199H198F28O49 and a molecular weight of 3905.67 g/mol. Its IUPAC name is [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID157137165
Molecular FormulaC199H198F28O49
Molecular Weight3905.67 g/mol
Exact Mass3903.26
IUPAC Name[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)cc1.CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCC(F)(F)F)cc2)cc1.CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.CC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.CC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.COc1cc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCCOC(C)=O)cc2)ccc1OCCCC(F)(F)F
InChIInChI=1S/C46H40F10O10.C44H40F6O10.C29H33F3O8.C28H31F3O7.C27H29F3O7.C25H25F3O7/c1-30(28-63-39(57)22-8-31-4-14-37(15-5-31)65-41(59)33-10-18-35(19-11-33)61-26-2-24-43(47,48)45(51,52)53)29-64-40(58)23-9-32-6-16-38(17-7-32)66-42(60)34-12-20-36(21-13-34)62-27-3-25-44(49,50)46(54,55)56;1-30(28-57-39(51)22-8-31-4-14-37(15-5-31)59-41(53)33-10-18-35(19-11-33)55-26-2-24-43(45,46)47)29-58-40(52)23-9-32-6-16-38(17-7-32)60-42(54)34-12-20-36(21-13-34)56-27-3-25-44(48,49)50;1-21(33)37-17-5-3-4-6-18-39-27(34)15-10-22-8-12-24(13-9-22)40-28(35)23-11-14-25(26(20-23)36-2)38-19-7-16-29(30,31)32;1-21(32)35-18-4-2-3-5-19-37-26(33)16-9-22-7-12-25(13-8-22)38-27(34)23-10-14-24(15-11-23)36-20-6-17-28(29,30)31;1-20(31)34-17-4-2-3-5-18-36-25(32)15-8-21-6-11-24(12-7-21)37-26(33)22-9-13-23(14-10-22)35-19-16-27(28,29)30;1-18(29)32-16-4-2-3-5-17-33-23(30)15-8-19-6-11-21(12-7-19)34-24(31)20-9-13-22(14-10-20)35-25(26,27)28/h4-23,30H,2-3,24-29H2,1H3;4-23,30H,2-3,24-29H2,1H3;8-15,20H,3-7,16-19H2,1-2H3;7-16H,2-6,17-20H2,1H3;6-15H,2-5,16-19H2,1H3;6-15H,2-5,16-17H2,1H3/b2*22-8+,23-9+;15-10+;16-9+;2*15-8+
InChIKeyAJTGCQQSHSIAKJ-LOWRLDRBSA-N
XLogP45.33
TPSA609.07 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds99
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003905.67
LogP ≤ 545.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 157137165) is [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)cc1.CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCC(F)(F)F)cc2)cc1.CC(=O)OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.CC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.CC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.COc1cc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCCOC(C)=O)cc2)ccc1OCCCC(F)(F)F.
What is the InChIKey of [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is AJTGCQQSHSIAKJ-LOWRLDRBSA-N. The full InChI is InChI=1S/C46H40F10O10.C44H40F6O10.C29H33F3O8.C28H31F3O7.C27H29F3O7.C25H25F3O7/c1-30(28-63-39(57)22-8-31-4-14-37(15-5-31)65-41(59)33-10-18-35(19-11-33)61-26-2-24-43(47,48)45(51,52)53)29-64-40(58)23-9-32-6-16-38(17-7-32)66-42(60)34-12-20-36(21-13-34)62-27-3-25-44(49,50)46(54,55)56;1-30(28-57-39(51)22-8-31-4-14-37(15-5-31)59-41(53)33-10-18-35(19-11-33)55-26-2-24-43(45,46)47)29-58-40(52)23-9-32-6-16-38(17-7-32)60-42(54)34-12-20-36(21-13-34)56-27-3-25-44(48,49)50;1-21(33)37-17-5-3-4-6-18-39-27(34)15-10-22-8-12-24(13-9-22)40-28(35)23-11-14-25(26(20-23)36-2)38-19-7-16-29(30,31)32;1-21(32)35-18-4-2-3-5-19-37-26(33)16-9-22-7-12-25(13-8-22)38-27(34)23-10-14-24(15-11-23)36-20-6-17-28(29,30)31;1-20(31)34-17-4-2-3-5-18-36-25(32)15-8-21-6-11-24(12-7-21)37-26(33)22-9-13-23(14-10-22)35-19-16-27(28,29)30;1-18(29)32-16-4-2-3-5-17-33-23(30)15-8-19-6-11-21(12-7-19)34-24(31)20-9-13-22(14-10-20)35-25(26,27)28/h4-23,30H,2-3,24-29H2,1H3;4-23,30H,2-3,24-29H2,1H3;8-15,20H,3-7,16-19H2,1-2H3;7-16H,2-6,17-20H2,1H3;6-15H,2-5,16-19H2,1H3;6-15H,2-5,16-17H2,1H3/b2*22-8+,23-9+;15-10+;16-9+;2*15-8+.
What are the key properties of [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 3905.67 g/mol, XLogP of 45.33, 99 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-[2-methyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 157137165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).