(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate

C61H78N2O8 — CID 87515260

IUPAC(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate
SMILESCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)/C=C/c3ccc(C(=O)OC4CCC(CCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C61H78N2O8/c1-3-5-7-9-11-44-22-36-55(37-23-44)70-58(66)50-27-13-46(14-28-50)21-35-54(64)43-60(41-48-17-31-52(62)32-18-48,42-49-19-33-53(63)34-20-49)61(68,69)57(65)40-26-47-15-29-51(30-16-47)59(67)71-56-38-24-45(25-39-56)12-10-8-6-4-2/h13-21,26-35,40,44-45,55-56,68-69H,3-12,22-25,36-39,41-43,62-63H2,1-2H3/b35-21+,40-26+
InChIKeyPJJOFROSKZPVPJ-PXXMQZHZSA-N
MW967.30 g/mol
LogP12.63
Rot. Bonds26

About (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate

(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate (PubChem CID 87515260) has the molecular formula C61H78N2O8 and a molecular weight of 967.30 g/mol. Its IUPAC name is (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate.

Molecular Properties

Compound Name(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate
PubChem CID87515260
Molecular FormulaC61H78N2O8
Molecular Weight967.30 g/mol
Exact Mass966.58
IUPAC Name(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate
SMILESCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)/C=C/c3ccc(C(=O)OC4CCC(CCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C61H78N2O8/c1-3-5-7-9-11-44-22-36-55(37-23-44)70-58(66)50-27-13-46(14-28-50)21-35-54(64)43-60(41-48-17-31-52(62)32-18-48,42-49-19-33-53(63)34-20-49)61(68,69)57(65)40-26-47-15-29-51(30-16-47)59(67)71-56-38-24-45(25-39-56)12-10-8-6-4-2/h13-21,26-35,40,44-45,55-56,68-69H,3-12,22-25,36-39,41-43,62-63H2,1-2H3/b35-21+,40-26+
InChIKeyPJJOFROSKZPVPJ-PXXMQZHZSA-N
XLogP12.63
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.30
LogP ≤ 512.63
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione
CID 91536996
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate
CID 91612905
[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 91400287
[4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate
CID 91101904
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168753
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(4-butylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-propylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 158274137
[4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-but-3-enoxycyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-but-3-enoxycyclohexane-1-carboxylate
CID 90837097

Frequently Asked Questions

What is the IUPAC name of (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate?
The IUPAC name of (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate (CID 87515260) is (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate.
What is the SMILES notation for (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate?
The canonical SMILES for (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate is CCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)/C=C/c3ccc(C(=O)OC4CCC(CCCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate?
The InChIKey is PJJOFROSKZPVPJ-PXXMQZHZSA-N. The full InChI is InChI=1S/C61H78N2O8/c1-3-5-7-9-11-44-22-36-55(37-23-44)70-58(66)50-27-13-46(14-28-50)21-35-54(64)43-60(41-48-17-31-52(62)32-18-48,42-49-19-33-53(63)34-20-49)61(68,69)57(65)40-26-47-15-29-51(30-16-47)59(67)71-56-38-24-45(25-39-56)12-10-8-6-4-2/h13-21,26-35,40,44-45,55-56,68-69H,3-12,22-25,36-39,41-43,62-63H2,1-2H3/b35-21+,40-26+.
What are the key properties of (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate?
(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate has a molecular weight of 967.30 g/mol, XLogP of 12.63, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate is sourced from PubChem (CID 87515260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).