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

C38H40N2O8 — CID 19224897

IUPAC2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C38H40N2O8/c1-5-47-32-21-25(19-20-31(32)48-23-24-13-7-6-8-14-24)33-34(36(42)39-26-15-9-11-17-29(26)45-3)28(41)22-38(2,44)35(33)37(43)40-27-16-10-12-18-30(27)46-4/h6-21,33-35,44H,5,22-23H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyHZQMZVPVOQZTMX-UHFFFAOYSA-N
MW652.74 g/mol
LogP6.00
Rot. Bonds12

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

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224897) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19224897
Molecular FormulaC38H40N2O8
Molecular Weight652.74 g/mol
Exact Mass652.28
IUPAC Name2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C38H40N2O8/c1-5-47-32-21-25(19-20-31(32)48-23-24-13-7-6-8-14-24)33-34(36(42)39-26-15-9-11-17-29(26)45-3)28(41)22-38(2,44)35(33)37(43)40-27-16-10-12-18-30(27)46-4/h6-21,33-35,44H,5,22-23H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyHZQMZVPVOQZTMX-UHFFFAOYSA-N
XLogP6.00
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 56.00
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

2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224844
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233596
1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233759
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233811
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
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
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233612
(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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225248
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
4-hydroxy-2-(3-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224804
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide
CID 19233452

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224897) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is HZQMZVPVOQZTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-5-47-32-21-25(19-20-31(32)48-23-24-13-7-6-8-14-24)33-34(36(42)39-26-15-9-11-17-29(26)45-3)28(41)22-38(2,44)35(33)37(43)40-27-16-10-12-18-30(27)46-4/h6-21,33-35,44H,5,22-23H2,1-4H3,(H,39,42)(H,40,43).
What are the key properties of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 652.74 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).