4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

C20H23NO4 — CID 3109040

IUPAC4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-25-18-10-8-17(9-11-18)21-20(24)16(13-19(22)23)12-15-6-4-14(2)5-7-15/h4-11,16H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySNAHCYLESZADEH-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.67
Rot. Bonds8

About 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 3109040) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID3109040
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-25-18-10-8-17(9-11-18)21-20(24)16(13-19(22)23)12-15-6-4-14(2)5-7-15/h4-11,16H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySNAHCYLESZADEH-UHFFFAOYSA-N
XLogP3.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 3109040) is 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is CCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is SNAHCYLESZADEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-25-18-10-8-17(9-11-18)21-20(24)16(13-19(22)23)12-15-6-4-14(2)5-7-15/h4-11,16H,3,12-13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3109040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).