2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

C29H29BrN2O5 — CID 19225227

IUPAC2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C29H29BrN2O5/c1-3-37-23-15-14-18(30)16-21(23)24-25(27(34)31-19-10-6-4-7-11-19)22(33)17-29(2,36)26(24)28(35)32-20-12-8-5-9-13-20/h4-16,24-26,36H,3,17H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyNFCICOJGYIVEDZ-UHFFFAOYSA-N
MW565.46 g/mol
LogP5.16
Rot. Bonds7

About 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (PubChem CID 19225227) has the molecular formula C29H29BrN2O5 and a molecular weight of 565.46 g/mol. Its IUPAC name is 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
PubChem CID19225227
Molecular FormulaC29H29BrN2O5
Molecular Weight565.46 g/mol
Exact Mass564.13
IUPAC Name2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C29H29BrN2O5/c1-3-37-23-15-14-18(30)16-21(23)24-25(27(34)31-19-10-6-4-7-11-19)22(33)17-29(2,36)26(24)28(35)32-20-12-8-5-9-13-20/h4-16,24-26,36H,3,17H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyNFCICOJGYIVEDZ-UHFFFAOYSA-N
XLogP5.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 55.16
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

2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225123
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
(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 124769199
4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225163
2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233424
(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
CID 124755273
1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233413
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
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
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224844
4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225212

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (CID 19225227) is 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is CCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1.
What is the InChIKey of 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The InChIKey is NFCICOJGYIVEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O5/c1-3-37-23-15-14-18(30)16-21(23)24-25(27(34)31-19-10-6-4-7-11-19)22(33)17-29(2,36)26(24)28(35)32-20-12-8-5-9-13-20/h4-16,24-26,36H,3,17H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 565.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).