2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

C33H38N2O4 — CID 19225064

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H38N2O4/c1-20-11-7-9-13-24(20)34-30(37)28-26(36)19-33(6,39)29(31(38)35-25-14-10-8-12-21(25)2)27(28)22-15-17-23(18-16-22)32(3,4)5/h7-18,27-29,39H,19H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyBNFJWYFBWLIHEZ-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.92
Rot. Bonds5

About 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19225064) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19225064
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H38N2O4/c1-20-11-7-9-13-24(20)34-30(37)28-26(36)19-33(6,39)29(31(38)35-25-14-10-8-12-21(25)2)27(28)22-15-17-23(18-16-22)32(3,4)5/h7-18,27-29,39H,19H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyBNFJWYFBWLIHEZ-UHFFFAOYSA-N
XLogP5.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 28925198
4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19225112
4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19225035
(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 51679928
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233881
4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225083
(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 40737780
(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
CID 26412554
(1S,2R,3R,4S)-2-(4-fluorophenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 26413476
(1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 100802776
2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233423
(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
CID 124755273

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 19225064) is 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2C)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is BNFJWYFBWLIHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-20-11-7-9-13-24(20)34-30(37)28-26(36)19-33(6,39)29(31(38)35-25-14-10-8-12-21(25)2)27(28)22-15-17-23(18-16-22)32(3,4)5/h7-18,27-29,39H,19H2,1-6H3,(H,34,37)(H,35,38).
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 526.68 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).