2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C31H33BrN2O4 — CID 19233423

IUPAC2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(Br)cc1
InChIInChI=1S/C31H33BrN2O4/c1-4-19-10-6-8-12-23(19)33-29(36)27-25(35)18-31(3,38)28(26(27)21-14-16-22(32)17-15-21)30(37)34-24-13-9-7-11-20(24)5-2/h6-17,26-28,38H,4-5,18H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyKVBXDASBWUPAMF-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.89
Rot. Bonds7

About 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233423) has the molecular formula C31H33BrN2O4 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233423
Molecular FormulaC31H33BrN2O4
Molecular Weight577.52 g/mol
Exact Mass576.16
IUPAC Name2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(Br)cc1
InChIInChI=1S/C31H33BrN2O4/c1-4-19-10-6-8-12-23(19)33-29(36)27-25(35)18-31(3,38)28(26(27)21-14-16-22(32)17-15-21)30(37)34-24-13-9-7-11-20(24)5-2/h6-17,26-28,38H,4-5,18H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyKVBXDASBWUPAMF-UHFFFAOYSA-N
XLogP5.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233423) is 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is KVBXDASBWUPAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O4/c1-4-19-10-6-8-12-23(19)33-29(36)27-25(35)18-31(3,38)28(26(27)21-14-16-22(32)17-15-21)30(37)34-24-13-9-7-11-20(24)5-2/h6-17,26-28,38H,4-5,18H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 577.52 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).