5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid

C21H23NO4 — CID 120689942

IUPAC5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)Nc2cc(C(=O)O)c(C)cc2C)c1
InChIInChI=1S/C21H23NO4/c1-12-5-6-13(2)16(9-12)19(23)7-8-20(24)22-18-11-17(21(25)26)14(3)10-15(18)4/h5-6,9-11H,7-8H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyURDWMQJZQZKWOV-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.22
Rot. Bonds6

About 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid

5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid (PubChem CID 120689942) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
PubChem CID120689942
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)Nc2cc(C(=O)O)c(C)cc2C)c1
InChIInChI=1S/C21H23NO4/c1-12-5-6-13(2)16(9-12)19(23)7-8-20(24)22-18-11-17(21(25)26)14(3)10-15(18)4/h5-6,9-11H,7-8H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyURDWMQJZQZKWOV-UHFFFAOYSA-N
XLogP4.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
4-(2,5-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-4-oxobutanamide
CID 24538133
N-(5-acetamido-2-fluorophenyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 134019498
4-(2,5-dimethylphenyl)-N-(2-morpholin-4-ylphenyl)-4-oxobutanamide
CID 17459754
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 120687054
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
CID 34542973
4-(2,5-dimethylphenyl)-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 26683100
(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
N-(2-amino-2-methylpropyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 119628325
N-(3-chloro-2-morpholin-4-ylphenyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 41270500
[2-(2-acetylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221760

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid (CID 120689942) is 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)CCC(=O)Nc2cc(C(=O)O)c(C)cc2C)c1.
What is the InChIKey of 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid?
The InChIKey is URDWMQJZQZKWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-12-5-6-13(2)16(9-12)19(23)7-8-20(24)22-18-11-17(21(25)26)14(3)10-15(18)4/h5-6,9-11H,7-8H2,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid?
5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid has a molecular weight of 353.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 120689942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).