4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid

C29H30ClNO5 — CID 18978930

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
SMILESCCOCCNC(=O)c1ccccc1CCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C29H30ClNO5/c1-2-36-18-17-31-28(33)26-6-4-3-5-22(26)9-12-24(29(34)35)19-27(32)23-10-7-20(8-11-23)21-13-15-25(30)16-14-21/h3-8,10-11,13-16,24H,2,9,12,17-19H2,1H3,(H,31,33)(H,34,35)
InChIKeyIAIGKFXVSFDZKU-UHFFFAOYSA-N
MW508.01 g/mol
LogP5.68
Rot. Bonds13

About 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid

4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid (PubChem CID 18978930) has the molecular formula C29H30ClNO5 and a molecular weight of 508.01 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
PubChem CID18978930
Molecular FormulaC29H30ClNO5
Molecular Weight508.01 g/mol
Exact Mass507.18
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
SMILESCCOCCNC(=O)c1ccccc1CCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C29H30ClNO5/c1-2-36-18-17-31-28(33)26-6-4-3-5-22(26)9-12-24(29(34)35)19-27(32)23-10-7-20(8-11-23)21-13-15-25(30)16-14-21/h3-8,10-11,13-16,24H,2,9,12,17-19H2,1H3,(H,31,33)(H,34,35)
InChIKeyIAIGKFXVSFDZKU-UHFFFAOYSA-N
XLogP5.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid (CID 18978930) is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid is CCOCCNC(=O)c1ccccc1CCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
The InChIKey is IAIGKFXVSFDZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO5/c1-2-36-18-17-31-28(33)26-6-4-3-5-22(26)9-12-24(29(34)35)19-27(32)23-10-7-20(8-11-23)21-13-15-25(30)16-14-21/h3-8,10-11,13-16,24H,2,9,12,17-19H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid has a molecular weight of 508.01 g/mol, XLogP of 5.68, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[2-(2-ethoxyethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid is sourced from PubChem (CID 18978930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).