3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid

C18H19NO4 — CID 3826964

IUPAC3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-18(22)14(12-17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyRFLNRZZSHQGNNN-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.97
Rot. Bonds7

About 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid

3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid (PubChem CID 3826964) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid
PubChem CID3826964
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-18(22)14(12-17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyRFLNRZZSHQGNNN-UHFFFAOYSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid (CID 3826964) is 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid is COc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is RFLNRZZSHQGNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-18(22)14(12-17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid?
3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3826964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).