4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid

C13H14ClNO5 — CID 43170498

IUPAC4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
SMILESCCOC(=O)CCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H14ClNO5/c1-2-20-12(17)6-5-11(16)15-10-7-8(14)3-4-9(10)13(18)19/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,18,19)
InChIKeyXYFMUVAWQRRLIP-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.32
Rot. Bonds6

About 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid

4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid (PubChem CID 43170498) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
PubChem CID43170498
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
SMILESCCOC(=O)CCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H14ClNO5/c1-2-20-12(17)6-5-11(16)15-10-7-8(14)3-4-9(10)13(18)19/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,18,19)
InChIKeyXYFMUVAWQRRLIP-UHFFFAOYSA-N
XLogP2.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
4-chloro-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 61457059
3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43360203
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate
CID 19587904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid (CID 43170498) is 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid is CCOC(=O)CCC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is XYFMUVAWQRRLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-2-20-12(17)6-5-11(16)15-10-7-8(14)3-4-9(10)13(18)19/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 299.71 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 43170498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).