2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C36H43BrN2O6 — CID 19233642

IUPAC2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCCCOc1c(Br)cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C36H43BrN2O6/c1-8-9-14-45-33-25(37)17-24(18-29(33)44-7)30-31(34(41)38-26-15-20(2)10-12-22(26)4)28(40)19-36(6,43)32(30)35(42)39-27-16-21(3)11-13-23(27)5/h10-13,15-18,30-32,43H,8-9,14,19H2,1-7H3,(H,38,41)(H,39,42)
InChIKeyCQCIXDOVDIRROB-UHFFFAOYSA-N
MW679.65 g/mol
LogP7.19
Rot. Bonds10

About 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233642) has the molecular formula C36H43BrN2O6 and a molecular weight of 679.65 g/mol. Its IUPAC name is 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233642
Molecular FormulaC36H43BrN2O6
Molecular Weight679.65 g/mol
Exact Mass678.23
IUPAC Name2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCCCOc1c(Br)cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C36H43BrN2O6/c1-8-9-14-45-33-25(37)17-24(18-29(33)44-7)30-31(34(41)38-26-15-20(2)10-12-22(26)4)28(40)19-36(6,43)32(30)35(42)39-27-16-21(3)11-13-23(27)5/h10-13,15-18,30-32,43H,8-9,14,19H2,1-7H3,(H,38,41)(H,39,42)
InChIKeyCQCIXDOVDIRROB-UHFFFAOYSA-N
XLogP7.19
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233667
2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233650
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233629
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233458
2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224980
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224988
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224948
1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233992
1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233622
1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19233860
1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233435
1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233406

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233642) is 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCCCOc1c(Br)cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc1OC.
What is the InChIKey of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is CQCIXDOVDIRROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43BrN2O6/c1-8-9-14-45-33-25(37)17-24(18-29(33)44-7)30-31(34(41)38-26-15-20(2)10-12-22(26)4)28(40)19-36(6,43)32(30)35(42)39-27-16-21(3)11-13-23(27)5/h10-13,15-18,30-32,43H,8-9,14,19H2,1-7H3,(H,38,41)(H,39,42).
What are the key properties of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 679.65 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-butoxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).