2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C42H48N2O5 — CID 19233881

IUPAC2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C42H48N2O5/c1-7-28-13-9-11-15-33(28)43-39(46)37-35(45)25-42(6,48)38(40(47)44-34-16-12-10-14-29(34)8-2)36(37)30-19-23-32(24-20-30)49-26-27-17-21-31(22-18-27)41(3,4)5/h9-24,36-38,48H,7-8,25-26H2,1-6H3,(H,43,46)(H,44,47)
InChIKeyQDASHVZRTXXHMY-UHFFFAOYSA-N
MW660.86 g/mol
LogP8.01
Rot. Bonds10

About 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233881) has the molecular formula C42H48N2O5 and a molecular weight of 660.86 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233881
Molecular FormulaC42H48N2O5
Molecular Weight660.86 g/mol
Exact Mass660.36
IUPAC Name2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C42H48N2O5/c1-7-28-13-9-11-15-33(28)43-39(46)37-35(45)25-42(6,48)38(40(47)44-34-16-12-10-14-29(34)8-2)36(37)30-19-23-32(24-20-30)49-26-27-17-21-31(22-18-27)41(3,4)5/h9-24,36-38,48H,7-8,25-26H2,1-6H3,(H,43,46)(H,44,47)
InChIKeyQDASHVZRTXXHMY-UHFFFAOYSA-N
XLogP8.01
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 58.01
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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Related Compounds

1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]cyclohexane-1,3-dicarboxamide
CID 19233893
4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19225112
2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233423
2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225064
2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233536
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)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233595
2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19225008
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233843
1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233435
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
CID 102286237

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233881) is 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is QDASHVZRTXXHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O5/c1-7-28-13-9-11-15-33(28)43-39(46)37-35(45)25-42(6,48)38(40(47)44-34-16-12-10-14-29(34)8-2)36(37)30-19-23-32(24-20-30)49-26-27-17-21-31(22-18-27)41(3,4)5/h9-24,36-38,48H,7-8,25-26H2,1-6H3,(H,43,46)(H,44,47).
What are the key properties of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 660.86 g/mol, XLogP of 8.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).