2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid

C18H18ClNO4 — CID 3133546

IUPAC2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-17(21)11-13(18(22)23)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyPKHGRYMSMWUGKW-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.62
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid

2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid (PubChem CID 3133546) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
PubChem CID3133546
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-17(21)11-13(18(22)23)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyPKHGRYMSMWUGKW-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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Related Compounds

(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 1075184
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172
4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 23819736
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
3-[2-(4-chlorophenyl)ethylamino]-N-(4-methoxyphenyl)propanamide
CID 109028071
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid (CID 3133546) is 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid is COc1ccc(NC(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is PKHGRYMSMWUGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-17(21)11-13(18(22)23)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
2-[(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 2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3133546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).