benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate

C79H93N3O8 — CID 161223233

IUPACbenzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)Oc2cccc(OC(=O)c3ccc(/C=N/c4ccc(CCCCCCCC)cc4)cc3)c2)cc1.CCCCCCCCc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1.CCCCCCCCc1ccc(N)cc1.Oc1cccc(O)c1
InChIInChI=1S/C37H37NO4.C22H27NO2.C14H23N.C6H6O2/c1-3-5-6-7-8-9-11-29-18-24-33(25-19-29)38-27-30-16-22-32(23-17-30)37(40)42-35-13-10-12-34(26-35)41-36(39)31-20-14-28(4-2)15-21-31;1-2-3-4-5-6-7-8-18-11-15-21(16-12-18)23-17-19-9-13-20(14-10-19)22(24)25;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;7-5-2-1-3-6(8)4-5/h4,10,12-27H,2-3,5-9,11H2,1H3;9-17H,2-8H2,1H3,(H,24,25);9-12H,2-8,15H2,1H3;1-4,7-8H/b38-27+;23-17+;;
InChIKeyUXUDZJCYQBEFPB-GTIAFYPXSA-N
MW1212.63 g/mol
LogP20.73
Rot. Bonds31

About benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate

benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate (PubChem CID 161223233) has the molecular formula C79H93N3O8 and a molecular weight of 1212.63 g/mol. Its IUPAC name is benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate.

Molecular Properties

Compound Namebenzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate
PubChem CID161223233
Molecular FormulaC79H93N3O8
Molecular Weight1212.63 g/mol
Exact Mass1211.70
IUPAC Namebenzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)Oc2cccc(OC(=O)c3ccc(/C=N/c4ccc(CCCCCCCC)cc4)cc3)c2)cc1.CCCCCCCCc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1.CCCCCCCCc1ccc(N)cc1.Oc1cccc(O)c1
InChIInChI=1S/C37H37NO4.C22H27NO2.C14H23N.C6H6O2/c1-3-5-6-7-8-9-11-29-18-24-33(25-19-29)38-27-30-16-22-32(23-17-30)37(40)42-35-13-10-12-34(26-35)41-36(39)31-20-14-28(4-2)15-21-31;1-2-3-4-5-6-7-8-18-11-15-21(16-12-18)23-17-19-9-13-20(14-10-19)22(24)25;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;7-5-2-1-3-6(8)4-5/h4,10,12-27H,2-3,5-9,11H2,1H3;9-17H,2-8H2,1H3,(H,24,25);9-12H,2-8,15H2,1H3;1-4,7-8H/b38-27+;23-17+;;
InChIKeyUXUDZJCYQBEFPB-GTIAFYPXSA-N
XLogP20.73
TPSA181.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.63
LogP ≤ 520.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate with MolForge

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Related Compounds

[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
CID 100918052
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
1-(4-ethenylphenyl)-N-(4-nonylphenyl)methanimine
CID 143730274
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
phenyl 4-octadecylbenzoate
CID 23321542
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate?
The IUPAC name of benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate (CID 161223233) is benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate.
What is the SMILES notation for benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate?
The canonical SMILES for benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)Oc2cccc(OC(=O)c3ccc(/C=N/c4ccc(CCCCCCCC)cc4)cc3)c2)cc1.CCCCCCCCc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1.CCCCCCCCc1ccc(N)cc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate?
The InChIKey is UXUDZJCYQBEFPB-GTIAFYPXSA-N. The full InChI is InChI=1S/C37H37NO4.C22H27NO2.C14H23N.C6H6O2/c1-3-5-6-7-8-9-11-29-18-24-33(25-19-29)38-27-30-16-22-32(23-17-30)37(40)42-35-13-10-12-34(26-35)41-36(39)31-20-14-28(4-2)15-21-31;1-2-3-4-5-6-7-8-18-11-15-21(16-12-18)23-17-19-9-13-20(14-10-19)22(24)25;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;7-5-2-1-3-6(8)4-5/h4,10,12-27H,2-3,5-9,11H2,1H3;9-17H,2-8H2,1H3,(H,24,25);9-12H,2-8,15H2,1H3;1-4,7-8H/b38-27+;23-17+;;.
What are the key properties of benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate?
benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate has a molecular weight of 1212.63 g/mol, XLogP of 20.73, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate is sourced from PubChem (CID 161223233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).