[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

C57H66N2O10 — CID 90837097

IUPAC[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
SMILESC=CCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)C4CCC(OCCC=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C57H66N2O10/c1-3-5-35-66-49-30-17-44(18-31-49)54(62)68-51-26-12-40(13-27-51)11-25-48(60)39-56(37-42-7-21-46(58)22-8-42,38-43-9-23-47(59)24-10-43)57(64,65)53(61)34-16-41-14-28-52(29-15-41)69-55(63)45-19-32-50(33-20-45)67-36-6-4-2/h3-4,7-16,21-29,34,44-45,49-50,64-65H,1-2,5-6,17-20,30-33,35-39,58-59H2
InChIKeyLRQNNENDRSVRGS-UHFFFAOYSA-N
MW939.16 g/mol
LogP9.37
Rot. Bonds24

About [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

[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 (PubChem CID 90837097) has the molecular formula C57H66N2O10 and a molecular weight of 939.16 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90837097
Molecular FormulaC57H66N2O10
Molecular Weight939.16 g/mol
Exact Mass938.47
IUPAC Name[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
SMILESC=CCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)C4CCC(OCCC=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C57H66N2O10/c1-3-5-35-66-49-30-17-44(18-31-49)54(62)68-51-26-12-40(13-27-51)11-25-48(60)39-56(37-42-7-21-46(58)22-8-42,38-43-9-23-47(59)24-10-43)57(64,65)53(61)34-16-41-14-28-52(29-15-41)69-55(63)45-19-32-50(33-20-45)67-36-6-4-2/h3-4,7-16,21-29,34,44-45,49-50,64-65H,1-2,5-6,17-20,30-33,35-39,58-59H2
InChIKeyLRQNNENDRSVRGS-UHFFFAOYSA-N
XLogP9.37
TPSA197.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.16
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-[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
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-[(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-(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-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-[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-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
(E)-3-[4-(4-oct-7-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68612414
[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68611135
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate
CID 68611620

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)C4CCC(OCCC=C)CC4)cc3)cc2)CC1.
What is the InChIKey of [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?
The InChIKey is LRQNNENDRSVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N2O10/c1-3-5-35-66-49-30-17-44(18-31-49)54(62)68-51-26-12-40(13-27-51)11-25-48(60)39-56(37-42-7-21-46(58)22-8-42,38-43-9-23-47(59)24-10-43)57(64,65)53(61)34-16-41-14-28-52(29-15-41)69-55(63)45-19-32-50(33-20-45)67-36-6-4-2/h3-4,7-16,21-29,34,44-45,49-50,64-65H,1-2,5-6,17-20,30-33,35-39,58-59H2.
What are the key properties of [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?
[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 has a molecular weight of 939.16 g/mol, XLogP of 9.37, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90837097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).