2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C31H34N2O8 — CID 19224833

IUPAC2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C31H34N2O8/c1-31(37)17-22(34)27(29(35)32-20-10-6-8-12-23(20)39-3)26(19-15-14-18(38-2)16-25(19)41-5)28(31)30(36)33-21-11-7-9-13-24(21)40-4/h6-16,26-28,37H,17H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyIFDVEJTZUYJKMI-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.04
Rot. Bonds9

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

2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224833) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19224833
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Name2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C31H34N2O8/c1-31(37)17-22(34)27(29(35)32-20-10-6-8-12-23(20)39-3)26(19-15-14-18(38-2)16-25(19)41-5)28(31)30(36)33-21-11-7-9-13-24(21)40-4/h6-16,26-28,37H,17H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyIFDVEJTZUYJKMI-UHFFFAOYSA-N
XLogP4.04
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
CID 26412554
4-hydroxy-2-(3-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224804
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19224800
(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
(1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 100802776
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224927
4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225163
2-(furan-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224799
(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,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 100810849
2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224837
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224853

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224833) is 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is IFDVEJTZUYJKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-31(37)17-22(34)27(29(35)32-20-10-6-8-12-23(20)39-3)26(19-15-14-18(38-2)16-25(19)41-5)28(31)30(36)33-21-11-7-9-13-24(21)40-4/h6-16,26-28,37H,17H2,1-5H3,(H,32,35)(H,33,36).
What are the key properties of 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).