4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide

C35H33N3O8 — CID 21142478

IUPAC4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc([NH+]([O-])O)cc2)C(C(=O)c2ccc([NH+]([O-])O)cc2)C1c1ccccc1
InChIInChI=1S/C35H33N3O8/c1-2-46-33(40)34(22-36)29(23-9-5-3-6-10-23)21-35(41,26-15-19-28(20-16-26)38(44)45)31(30(34)24-11-7-4-8-12-24)32(39)25-13-17-27(18-14-25)37(42)43/h3-20,29-31,37-38,41-42,44H,2,21H2,1H3
InChIKeyDQEJMOLYBUSDEF-UHFFFAOYSA-N
MW623.66 g/mol
LogP3.22
Rot. Bonds9

About 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide

4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide (PubChem CID 21142478) has the molecular formula C35H33N3O8 and a molecular weight of 623.66 g/mol. Its IUPAC name is 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
PubChem CID21142478
Molecular FormulaC35H33N3O8
Molecular Weight623.66 g/mol
Exact Mass623.23
IUPAC Name4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc([NH+]([O-])O)cc2)C(C(=O)c2ccc([NH+]([O-])O)cc2)C1c1ccccc1
InChIInChI=1S/C35H33N3O8/c1-2-46-33(40)34(22-36)29(23-9-5-3-6-10-23)21-35(41,26-15-19-28(20-16-26)38(44)45)31(30(34)24-11-7-4-8-12-24)32(39)25-13-17-27(18-14-25)37(42)43/h3-20,29-31,37-38,41-42,44H,2,21H2,1H3
InChIKeyDQEJMOLYBUSDEF-UHFFFAOYSA-N
XLogP3.22
TPSA182.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 99682372
ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate
CID 124764680
ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
CID 7271922
ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate
CID 11946864
ethyl (1R,2S,3S,4R,6R)-3-(4-chlorobenzoyl)-2,6-bis(2-chlorophenyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 124826777
ethyl (1S,2R,3R,4R,6R)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate
CID 11946846
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
CID 139086712
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide (CID 21142478) is 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide is CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc([NH+]([O-])O)cc2)C(C(=O)c2ccc([NH+]([O-])O)cc2)C1c1ccccc1.
What is the InChIKey of 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide?
The InChIKey is DQEJMOLYBUSDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O8/c1-2-46-33(40)34(22-36)29(23-9-5-3-6-10-23)21-35(41,26-15-19-28(20-16-26)38(44)45)31(30(34)24-11-7-4-8-12-24)32(39)25-13-17-27(18-14-25)37(42)43/h3-20,29-31,37-38,41-42,44H,2,21H2,1H3.
What are the key properties of 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide?
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide has a molecular weight of 623.66 g/mol, XLogP of 3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).