5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid

C18H19NO3 — CID 110442673

IUPAC5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CCCC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-13-10-11-16(19-17(20)8-5-9-18(21)22)15(12-13)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBIOPWGPAEFPYHR-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.86
Rot. Bonds6

About 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid

5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid (PubChem CID 110442673) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid
PubChem CID110442673
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CCCC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-13-10-11-16(19-17(20)8-5-9-18(21)22)15(12-13)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBIOPWGPAEFPYHR-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,3-bis(4-methyl-2-phenylphenyl)-2-oxopropanamide
CID 148600278
9-(2-hydroxy-4-methylanilino)-9-oxononanoic acid
CID 22468230
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074
6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
CID 60934555
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
N-(4-methyl-2-phenylphenyl)furan-2-carboxamide
CID 110443419
5-[2-(methylsulfamoyl)anilino]-5-oxopentanoic acid
CID 60940929
5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid
CID 60942165

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid (CID 110442673) is 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid is Cc1ccc(NC(=O)CCCC(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid?
The InChIKey is BIOPWGPAEFPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-10-11-16(19-17(20)8-5-9-18(21)22)15(12-13)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid?
5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 110442673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).