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

C18H18ClNO3 — CID 2909389

IUPAC4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)10-14(11-17(21)22)18(23)20-16-8-6-15(19)7-9-16/h2-9,14H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyIKWJFAZZSCWTDM-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.92
Rot. Bonds6

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

4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 2909389) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID2909389
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)10-14(11-17(21)22)18(23)20-16-8-6-15(19)7-9-16/h2-9,14H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyIKWJFAZZSCWTDM-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 2909389) is 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is Cc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is IKWJFAZZSCWTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)10-14(11-17(21)22)18(23)20-16-8-6-15(19)7-9-16/h2-9,14H,10-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 2909389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).