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

C31H33BrN2O6 — CID 19233424

IUPAC2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C31H33BrN2O6/c1-4-39-24-12-8-6-10-21(24)33-29(36)27-23(35)18-31(3,38)28(26(27)19-14-16-20(32)17-15-19)30(37)34-22-11-7-9-13-25(22)40-5-2/h6-17,26-28,38H,4-5,18H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyXDMVPDRKDOBRKZ-UHFFFAOYSA-N
MW609.52 g/mol
LogP5.56
Rot. Bonds9

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

2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233424) has the molecular formula C31H33BrN2O6 and a molecular weight of 609.52 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233424
Molecular FormulaC31H33BrN2O6
Molecular Weight609.52 g/mol
Exact Mass608.15
IUPAC Name2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C31H33BrN2O6/c1-4-39-24-12-8-6-10-21(24)33-29(36)27-23(35)18-31(3,38)28(26(27)19-14-16-20(32)17-15-19)30(37)34-22-11-7-9-13-25(22)40-5-2/h6-17,26-28,38H,4-5,18H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyXDMVPDRKDOBRKZ-UHFFFAOYSA-N
XLogP5.56
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233991
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
CID 19233396
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide
CID 19233452
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224844
2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233536
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide
CID 19233564
(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
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233811
(1R,2R,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 98077607
(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 124891526
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224897

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233424) is 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is XDMVPDRKDOBRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O6/c1-4-39-24-12-8-6-10-21(24)33-29(36)27-23(35)18-31(3,38)28(26(27)19-14-16-20(32)17-15-19)30(37)34-22-11-7-9-13-25(22)40-5-2/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-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 609.52 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).