5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid

C20H21NO4 — CID 174658957

IUPAC5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid
SMILESCc1ccccc1NC(=O)c1c(C)cccc1CCCC(=O)C(=O)O
InChIInChI=1S/C20H21NO4/c1-13-7-3-4-11-16(13)21-19(23)18-14(2)8-5-9-15(18)10-6-12-17(22)20(24)25/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyZPRHSPPDPSYCIF-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.53
Rot. Bonds7

About 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid

5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid (PubChem CID 174658957) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid
PubChem CID174658957
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid
SMILESCc1ccccc1NC(=O)c1c(C)cccc1CCCC(=O)C(=O)O
InChIInChI=1S/C20H21NO4/c1-13-7-3-4-11-16(13)21-19(23)18-14(2)8-5-9-15(18)10-6-12-17(22)20(24)25/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyZPRHSPPDPSYCIF-UHFFFAOYSA-N
XLogP3.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-dihydroxy-N-(2-methylphenyl)benzamide
CID 113347043
2-[(2,6-dimethylbenzoyl)amino]benzoic acid
CID 107999955
4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 91490527
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
2-[2-[(2-methylphenyl)carbamoyl]phenyl]benzoic acid
CID 777419
N-[2-(2-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 2224642
3-(2-fluorophenyl)-N-(2-methylphenyl)propanamide
CID 9394717
4-(2-methylphenyl)butanamide
CID 22103596
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
4-N-(2,6-dimethylphenyl)-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049294
N-methyl-4-(2-methylphenyl)butanamide
CID 67667120
2-[2-[(2-methylphenyl)carbamoyl]phenyl]benzoate
CID 4052008

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid?
The IUPAC name of 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid (CID 174658957) is 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid.
What is the SMILES notation for 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid?
The canonical SMILES for 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid is Cc1ccccc1NC(=O)c1c(C)cccc1CCCC(=O)C(=O)O.
What is the InChIKey of 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid?
The InChIKey is ZPRHSPPDPSYCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-7-3-4-11-16(13)21-19(23)18-14(2)8-5-9-15(18)10-6-12-17(22)20(24)25/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid?
5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid is sourced from PubChem (CID 174658957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).