4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

C28H28N2O5 — CID 19225163

IUPAC4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCOc1ccccc1C1C(C(=O)Nc2ccccc2)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-28(34)17-21(31)24(26(32)29-18-11-5-3-6-12-18)23(20-15-9-10-16-22(20)35-2)25(28)27(33)30-19-13-7-4-8-14-19/h3-16,23-25,34H,17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyIHEDJNKGQMUFBK-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.01
Rot. Bonds6

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

4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (PubChem CID 19225163) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
PubChem CID19225163
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCOc1ccccc1C1C(C(=O)Nc2ccccc2)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-28(34)17-21(31)24(26(32)29-18-11-5-3-6-12-18)23(20-15-9-10-16-22(20)35-2)25(28)27(33)30-19-13-7-4-8-14-19/h3-16,23-25,34H,17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyIHEDJNKGQMUFBK-UHFFFAOYSA-N
XLogP4.01
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The IUPAC name of 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (CID 19225163) is 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is COc1ccccc1C1C(C(=O)Nc2ccccc2)C(=O)CC(C)(O)C1C(=O)Nc1ccccc1.
What is the InChIKey of 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The InChIKey is IHEDJNKGQMUFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-28(34)17-21(31)24(26(32)29-18-11-5-3-6-12-18)23(20-15-9-10-16-22(20)35-2)25(28)27(33)30-19-13-7-4-8-14-19/h3-16,23-25,34H,17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 472.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).