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

C33H38N2O5 — CID 19225212

IUPAC2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCCCCCCOc1ccc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C33H38N2O5/c1-3-4-5-12-21-40-26-19-17-23(18-20-26)28-29(31(37)34-24-13-8-6-9-14-24)27(36)22-33(2,39)30(28)32(38)35-25-15-10-7-11-16-25/h6-11,13-20,28-30,39H,3-5,12,21-22H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyKIESSHIMEGALQC-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.96
Rot. Bonds11

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

2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (PubChem CID 19225212) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
PubChem CID19225212
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCCCCCCOc1ccc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C33H38N2O5/c1-3-4-5-12-21-40-26-19-17-23(18-20-26)28-29(31(37)34-24-13-8-6-9-14-24)27(36)22-33(2,39)30(28)32(38)35-25-15-10-7-11-16-25/h6-11,13-20,28-30,39H,3-5,12,21-22H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyKIESSHIMEGALQC-UHFFFAOYSA-N
XLogP5.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (CID 19225212) is 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is CCCCCCOc1ccc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The InChIKey is KIESSHIMEGALQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-3-4-5-12-21-40-26-19-17-23(18-20-26)28-29(31(37)34-24-13-8-6-9-14-24)27(36)22-33(2,39)30(28)32(38)35-25-15-10-7-11-16-25/h6-11,13-20,28-30,39H,3-5,12,21-22H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 542.68 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).