(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

C65H86N2O8 — CID 87514984

IUPAC(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
SMILESCCCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)C(O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)C(=O)/C=C/c3ccc(C(=O)OC4CCC(CCCCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C65H86N2O8/c1-3-5-7-9-11-13-15-47-25-39-57(40-26-47)74-63(72)53-31-17-49(18-32-53)29-43-59(68)61(70)65(45-51-21-35-55(66)36-22-51,46-52-23-37-56(67)38-24-52)62(71)60(69)44-30-50-19-33-54(34-20-50)64(73)75-58-41-27-48(28-42-58)16-14-12-10-8-6-4-2/h17-24,29-38,43-44,47-48,57-58,61-62,70-71H,3-16,25-28,39-42,45-46,66-67H2,1-2H3/b43-29+,44-30+
InChIKeyVYCNHOHRYKLDDY-ICLFYWGNSA-N
MW1023.41 g/mol
LogP13.84
Rot. Bonds30

About (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

(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 (PubChem CID 87514984) has the molecular formula C65H86N2O8 and a molecular weight of 1023.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87514984
Molecular FormulaC65H86N2O8
Molecular Weight1023.41 g/mol
Exact Mass1022.64
IUPAC Name(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
SMILESCCCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)C(O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)C(=O)/C=C/c3ccc(C(=O)OC4CCC(CCCCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C65H86N2O8/c1-3-5-7-9-11-13-15-47-25-39-57(40-26-47)74-63(72)53-31-17-49(18-32-53)29-43-59(68)61(70)65(45-51-21-35-55(66)36-22-51,46-52-23-37-56(67)38-24-52)62(71)60(69)44-30-50-19-33-54(34-20-50)64(73)75-58-41-27-48(28-42-58)16-14-12-10-8-6-4-2/h17-24,29-38,43-44,47-48,57-58,61-62,70-71H,3-16,25-28,39-42,45-46,66-67H2,1-2H3/b43-29+,44-30+
InChIKeyVYCNHOHRYKLDDY-ICLFYWGNSA-N
XLogP13.84
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.41
LogP ≤ 513.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-heptylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 87515710
(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
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(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-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-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 91118983
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 68612427
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610970
3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610973

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)C(O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)C(=O)/C=C/c3ccc(C(=O)OC4CCC(CCCCCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is VYCNHOHRYKLDDY-ICLFYWGNSA-N. The full InChI is InChI=1S/C65H86N2O8/c1-3-5-7-9-11-13-15-47-25-39-57(40-26-47)74-63(72)53-31-17-49(18-32-53)29-43-59(68)61(70)65(45-51-21-35-55(66)36-22-51,46-52-23-37-56(67)38-24-52)62(71)60(69)44-30-50-19-33-54(34-20-50)64(73)75-58-41-27-48(28-42-58)16-14-12-10-8-6-4-2/h17-24,29-38,43-44,47-48,57-58,61-62,70-71H,3-16,25-28,39-42,45-46,66-67H2,1-2H3/b43-29+,44-30+.
What are the key properties of (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?
(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 has a molecular weight of 1023.41 g/mol, XLogP of 13.84, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87514984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).