[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

C63H82N2O8 — CID 87515710

IUPAC[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
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)C(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C63H82N2O8/c1-3-5-7-9-11-13-45-15-29-51(30-16-45)61(70)72-55-37-23-47(24-38-55)27-41-57(66)59(68)63(43-49-19-33-53(64)34-20-49,44-50-21-35-54(65)36-22-50)60(69)58(67)42-28-48-25-39-56(40-26-48)73-62(71)52-31-17-46(18-32-52)14-12-10-8-6-4-2/h19-28,33-42,45-46,51-52,59-60,68-69H,3-18,29-32,43-44,64-65H2,1-2H3/b41-27+,42-28+
InChIKeyUHJTUAZZIZOBHJ-CTQPMARESA-N
MW995.36 g/mol
LogP13.05
Rot. Bonds28

About [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

[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 (PubChem CID 87515710) has the molecular formula C63H82N2O8 and a molecular weight of 995.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87515710
Molecular FormulaC63H82N2O8
Molecular Weight995.36 g/mol
Exact Mass994.61
IUPAC Name[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
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)C(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C63H82N2O8/c1-3-5-7-9-11-13-45-15-29-51(30-16-45)61(70)72-55-37-23-47(24-38-55)27-41-57(66)59(68)63(43-49-19-33-53(64)34-20-49,44-50-21-35-54(65)36-22-50)60(69)58(67)42-28-48-25-39-56(40-26-48)73-62(71)52-31-17-46(18-32-52)14-12-10-8-6-4-2/h19-28,33-42,45-46,51-52,59-60,68-69H,3-18,29-32,43-44,64-65H2,1-2H3/b41-27+,42-28+
InChIKeyUHJTUAZZIZOBHJ-CTQPMARESA-N
XLogP13.05
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.36
LogP ≤ 513.05
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 172728669
(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-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 22157228
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202604
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)C(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of [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?
The InChIKey is UHJTUAZZIZOBHJ-CTQPMARESA-N. The full InChI is InChI=1S/C63H82N2O8/c1-3-5-7-9-11-13-45-15-29-51(30-16-45)61(70)72-55-37-23-47(24-38-55)27-41-57(66)59(68)63(43-49-19-33-53(64)34-20-49,44-50-21-35-54(65)36-22-50)60(69)58(67)42-28-48-25-39-56(40-26-48)73-62(71)52-31-17-46(18-32-52)14-12-10-8-6-4-2/h19-28,33-42,45-46,51-52,59-60,68-69H,3-18,29-32,43-44,64-65H2,1-2H3/b41-27+,42-28+.
What are the key properties of [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?
[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 has a molecular weight of 995.36 g/mol, XLogP of 13.05, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87515710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).