3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

C32H36N2O4 — CID 135469136

IUPAC3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(=N/CC/N=C(/C2=C(O)CC(C)(C)CC2=O)c2ccccc2)c2ccccc2)=C(O)C1
InChIInChI=1S/C32H36N2O4/c1-31(2)17-23(35)27(24(36)18-31)29(21-11-7-5-8-12-21)33-15-16-34-30(22-13-9-6-10-14-22)28-25(37)19-32(3,4)20-26(28)38/h5-14,35,37H,15-20H2,1-4H3/b33-29+,34-30+
InChIKeyFEXOSNDKUXCHNN-BNRZXNFUSA-N
MW512.65 g/mol
LogP6.37
Rot. Bonds7

About 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135469136) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135469136
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(=N/CC/N=C(/C2=C(O)CC(C)(C)CC2=O)c2ccccc2)c2ccccc2)=C(O)C1
InChIInChI=1S/C32H36N2O4/c1-31(2)17-23(35)27(24(36)18-31)29(21-11-7-5-8-12-21)33-15-16-34-30(22-13-9-6-10-14-22)28-25(37)19-32(3,4)20-26(28)38/h5-14,35,37H,15-20H2,1-4H3/b33-29+,34-30+
InChIKeyFEXOSNDKUXCHNN-BNRZXNFUSA-N
XLogP6.37
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 136716646
3-hydroxy-5,5-dimethyl-2-(C-phenyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
CID 173460982
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191
N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide
CID 135439385
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate
CID 135719181
(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid
CID 136859374
3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135519574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135469136) is 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C(=N/CC/N=C(/C2=C(O)CC(C)(C)CC2=O)c2ccccc2)c2ccccc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FEXOSNDKUXCHNN-BNRZXNFUSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-31(2)17-23(35)27(24(36)18-31)29(21-11-7-5-8-12-21)33-15-16-34-30(22-13-9-6-10-14-22)28-25(37)19-32(3,4)20-26(28)38/h5-14,35,37H,15-20H2,1-4H3/b33-29+,34-30+.
What are the key properties of 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 512.65 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135469136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).