[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

C57H70N2O6 — CID 172728669

IUPAC[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
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)CC(CC(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCC)CC4)cc3)(Cc3ccc(N)cc3)Cc3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C57H70N2O6/c1-3-5-7-41-9-23-47(24-10-41)55(62)64-53-33-19-43(20-34-53)17-31-51(60)39-57(37-45-13-27-49(58)28-14-45,38-46-15-29-50(59)30-16-46)40-52(61)32-18-44-21-35-54(36-22-44)65-56(63)48-25-11-42(12-26-48)8-6-4-2/h13-22,27-36,41-42,47-48H,3-12,23-26,37-40,58-59H2,1-2H3/b31-17+,32-18+
InChIKeyHMMWFPZHDXUIHF-LTTYKRRRSA-N
MW879.20 g/mol
LogP12.77
Rot. Bonds22

About [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

[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 (PubChem CID 172728669) has the molecular formula C57H70N2O6 and a molecular weight of 879.20 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172728669
Molecular FormulaC57H70N2O6
Molecular Weight879.20 g/mol
Exact Mass878.52
IUPAC Name[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
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)CC(CC(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCC)CC4)cc3)(Cc3ccc(N)cc3)Cc3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C57H70N2O6/c1-3-5-7-41-9-23-47(24-10-41)55(62)64-53-33-19-43(20-34-53)17-31-51(60)39-57(37-45-13-27-49(58)28-14-45,38-46-15-29-50(59)30-16-46)40-52(61)32-18-44-21-35-54(36-22-44)65-56(63)48-25-11-42(12-26-48)8-6-4-2/h13-22,27-36,41-42,47-48H,3-12,23-26,37-40,58-59H2,1-2H3/b31-17+,32-18+
InChIKeyHMMWFPZHDXUIHF-LTTYKRRRSA-N
XLogP12.77
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.20
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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-butylcyclohexanecarbonyl)oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-butylcyclohexane-1-carboxylate 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-[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-[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-[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-[(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-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)CC(CC(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCC)CC4)cc3)(Cc3ccc(N)cc3)Cc3ccc(N)cc3)cc2)CC1.
What is the InChIKey of [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?
The InChIKey is HMMWFPZHDXUIHF-LTTYKRRRSA-N. The full InChI is InChI=1S/C57H70N2O6/c1-3-5-7-41-9-23-47(24-10-41)55(62)64-53-33-19-43(20-34-53)17-31-51(60)39-57(37-45-13-27-49(58)28-14-45,38-46-15-29-50(59)30-16-46)40-52(61)32-18-44-21-35-54(36-22-44)65-56(63)48-25-11-42(12-26-48)8-6-4-2/h13-22,27-36,41-42,47-48H,3-12,23-26,37-40,58-59H2,1-2H3/b31-17+,32-18+.
What are the key properties of [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?
[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 has a molecular weight of 879.20 g/mol, XLogP of 12.77, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172728669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).