1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C37H40N2O5 — CID 19233622

IUPAC1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCOc1ccc2ccccc2c1C1C(C(=O)Nc2cc(C)ccc2C)C(=O)CC(C)(O)C1C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C37H40N2O5/c1-7-44-30-17-16-25-10-8-9-11-26(25)31(30)33-32(35(41)38-27-18-21(2)12-14-23(27)4)29(40)20-37(6,43)34(33)36(42)39-28-19-22(3)13-15-24(28)5/h8-19,32-34,43H,7,20H2,1-6H3,(H,38,41)(H,39,42)
InChIKeyBJUAIKYJKHXYGN-UHFFFAOYSA-N
MW592.74 g/mol
LogP6.79
Rot. Bonds7

About 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233622) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233622
Molecular FormulaC37H40N2O5
Molecular Weight592.74 g/mol
Exact Mass592.29
IUPAC Name1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCOc1ccc2ccccc2c1C1C(C(=O)Nc2cc(C)ccc2C)C(=O)CC(C)(O)C1C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C37H40N2O5/c1-7-44-30-17-16-25-10-8-9-11-26(25)31(30)33-32(35(41)38-27-18-21(2)12-14-23(27)4)29(40)20-37(6,43)34(33)36(42)39-28-19-22(3)13-15-24(28)5/h8-19,32-34,43H,7,20H2,1-6H3,(H,38,41)(H,39,42)
InChIKeyBJUAIKYJKHXYGN-UHFFFAOYSA-N
XLogP6.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.79
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 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233622) is 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccc2ccccc2c1C1C(C(=O)Nc2cc(C)ccc2C)C(=O)CC(C)(O)C1C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is BJUAIKYJKHXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-7-44-30-17-16-25-10-8-9-11-26(25)31(30)33-32(35(41)38-27-18-21(2)12-14-23(27)4)29(40)20-37(6,43)34(33)36(42)39-28-19-22(3)13-15-24(28)5/h8-19,32-34,43H,7,20H2,1-6H3,(H,38,41)(H,39,42).
What are the key properties of 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 592.74 g/mol, XLogP of 6.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).