2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide

C16H19NO4 — CID 54748241

IUPAC2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide
SMILESCOc1cccc(NC(=O)C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C16H19NO4/c1-16(2)8-12(18)14(13(19)9-16)15(20)17-10-5-4-6-11(7-10)21-3/h4-7,18H,8-9H2,1-3H3,(H,17,20)
InChIKeyHJUMCXZHELWBCW-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.83
Rot. Bonds3

About 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide

2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide (PubChem CID 54748241) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide
PubChem CID54748241
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide
SMILESCOc1cccc(NC(=O)C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C16H19NO4/c1-16(2)8-12(18)14(13(19)9-16)15(20)17-10-5-4-6-11(7-10)21-3/h4-7,18H,8-9H2,1-3H3,(H,17,20)
InChIKeyHJUMCXZHELWBCW-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 27167303
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CID 161026095
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CID 68975139
2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 66508156
4-acetyl-N-(3-methoxyphenyl)benzamide
CID 16640996
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3,5-diacetamido-N-(3-methoxyphenyl)benzamide
CID 18104274
1-N-(3-acetylphenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057624
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
1-amino-N-(3-methoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119261882
3-amino-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 61090375
1-(3,5-dihydroxyphenyl)-3-(3-methoxyphenyl)urea
CID 108895444

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide?
The IUPAC name of 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide (CID 54748241) is 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide.
What is the SMILES notation for 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide?
The canonical SMILES for 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide is COc1cccc(NC(=O)C2=C(O)CC(C)(C)CC2=O)c1.
What is the InChIKey of 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide?
The InChIKey is HJUMCXZHELWBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)8-12(18)14(13(19)9-16)15(20)17-10-5-4-6-11(7-10)21-3/h4-7,18H,8-9H2,1-3H3,(H,17,20).
What are the key properties of 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide?
2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide has a molecular weight of 289.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 54748241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).