3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid

C18H18ClNO4 — CID 2852346

IUPAC3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-18(23)13(11-17(21)22)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyOKUYZTFCXVVBKQ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.62
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid

3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid (PubChem CID 2852346) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
PubChem CID2852346
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-18(23)13(11-17(21)22)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyOKUYZTFCXVVBKQ-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid (CID 2852346) is 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid is COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is OKUYZTFCXVVBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-18(23)13(11-17(21)22)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2852346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).