2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

C32H35BrN2O5 — CID 19225123

IUPAC2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2C)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1C
InChIInChI=1S/C32H35BrN2O5/c1-5-16-40-26-15-14-21(33)17-22(26)27-28(30(37)34-23-12-8-6-10-19(23)2)25(36)18-32(4,39)29(27)31(38)35-24-13-9-7-11-20(24)3/h6-15,17,27-29,39H,5,16,18H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyYCTWZCIKMIMLPJ-UHFFFAOYSA-N
MW607.55 g/mol
LogP6.17
Rot. Bonds8

About 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19225123) has the molecular formula C32H35BrN2O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19225123
Molecular FormulaC32H35BrN2O5
Molecular Weight607.55 g/mol
Exact Mass606.17
IUPAC Name2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2C)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1C
InChIInChI=1S/C32H35BrN2O5/c1-5-16-40-26-15-14-21(33)17-22(26)27-28(30(37)34-23-12-8-6-10-19(23)2)25(36)18-32(4,39)29(27)31(38)35-24-13-9-7-11-20(24)3/h6-15,17,27-29,39H,5,16,18H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyYCTWZCIKMIMLPJ-UHFFFAOYSA-N
XLogP6.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233947
2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225227
2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233973
2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233975
1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233413
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-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233424
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224948
(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
2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224980
2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233423

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 19225123) is 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is CCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2C)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1C.
What is the InChIKey of 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is YCTWZCIKMIMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN2O5/c1-5-16-40-26-15-14-21(33)17-22(26)27-28(30(37)34-23-12-8-6-10-19(23)2)25(36)18-32(4,39)29(27)31(38)35-24-13-9-7-11-20(24)3/h6-15,17,27-29,39H,5,16,18H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 607.55 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).