4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid

C18H19NO4 — CID 3238574

IUPAC4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-23-16-9-7-13(8-10-16)11-14(12-17(20)21)18(22)19-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyDAMUYKYACKICCZ-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.97
Rot. Bonds7

About 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid

4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 3238574) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
PubChem CID3238574
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-23-16-9-7-13(8-10-16)11-14(12-17(20)21)18(22)19-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyDAMUYKYACKICCZ-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 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid (CID 3238574) is 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid is COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is DAMUYKYACKICCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-23-16-9-7-13(8-10-16)11-14(12-17(20)21)18(22)19-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
4-anilino-3-[(4-methoxyphenyl)methyl]-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 4-anilino-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3238574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).