[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

C53H62N2O8 — CID 68612427

IUPAC[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
SMILESCCC1CCC(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(CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C53H62N2O8/c1-3-35-5-19-41(20-6-35)51(60)62-45-27-13-37(14-28-45)17-31-47(56)49(58)53(33-39-9-23-43(54)24-10-39,34-40-11-25-44(55)26-12-40)50(59)48(57)32-18-38-15-29-46(30-16-38)63-52(61)42-21-7-36(4-2)8-22-42/h9-18,23-32,35-36,41-42,49-50,58-59H,3-8,19-22,33-34,54-55H2,1-2H3/b31-17+,32-18+
InChIKeyHJJREZXKYNYSNT-LTTYKRRRSA-N
MW855.09 g/mol
LogP9.15
Rot. Bonds18

About [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

[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 (PubChem CID 68612427) has the molecular formula C53H62N2O8 and a molecular weight of 855.09 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID68612427
Molecular FormulaC53H62N2O8
Molecular Weight855.09 g/mol
Exact Mass854.45
IUPAC Name[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
SMILESCCC1CCC(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(CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C53H62N2O8/c1-3-35-5-19-41(20-6-35)51(60)62-45-27-13-37(14-28-45)17-31-47(56)49(58)53(33-39-9-23-43(54)24-10-39,34-40-11-25-44(55)26-12-40)50(59)48(57)32-18-38-15-29-46(30-16-38)63-52(61)42-21-7-36(4-2)8-22-42/h9-18,23-32,35-36,41-42,49-50,58-59H,3-8,19-22,33-34,54-55H2,1-2H3/b31-17+,32-18+
InChIKeyHJJREZXKYNYSNT-LTTYKRRRSA-N
XLogP9.15
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-ethylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-ethylcyclohexane-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-[(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
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336
(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-[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]-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-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168868
(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 22157228
[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-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC1CCC(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(CC)CC4)cc3)cc2)CC1.
What is the InChIKey of [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?
The InChIKey is HJJREZXKYNYSNT-LTTYKRRRSA-N. The full InChI is InChI=1S/C53H62N2O8/c1-3-35-5-19-41(20-6-35)51(60)62-45-27-13-37(14-28-45)17-31-47(56)49(58)53(33-39-9-23-43(54)24-10-39,34-40-11-25-44(55)26-12-40)50(59)48(57)32-18-38-15-29-46(30-16-38)63-52(61)42-21-7-36(4-2)8-22-42/h9-18,23-32,35-36,41-42,49-50,58-59H,3-8,19-22,33-34,54-55H2,1-2H3/b31-17+,32-18+.
What are the key properties of [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?
[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 has a molecular weight of 855.09 g/mol, XLogP of 9.15, 18 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-ethylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 68612427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).