3-(butanoylamino)-5-chloro-4-methoxybenzoic acid

C12H14ClNO4 — CID 25239385

IUPAC3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO4/c1-3-4-10(15)14-9-6-7(12(16)17)5-8(13)11(9)18-2/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLRMJQFVGNJBOKZ-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.79
Rot. Bonds5

About 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid

3-(butanoylamino)-5-chloro-4-methoxybenzoic acid (PubChem CID 25239385) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
PubChem CID25239385
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO4/c1-3-4-10(15)14-9-6-7(12(16)17)5-8(13)11(9)18-2/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLRMJQFVGNJBOKZ-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-[(4-chlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28667648
3-chloro-5-[(3,4-dichlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28668233
3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688279
3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28687195
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
CID 120521326
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-chloro-3-[(3,5-dichloro-4-methoxybenzoyl)amino]benzoic acid
CID 28673811
3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28687773
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid?
The IUPAC name of 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid (CID 25239385) is 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid.
What is the SMILES notation for 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid?
The canonical SMILES for 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid is CCCC(=O)Nc1cc(C(=O)O)cc(Cl)c1OC.
What is the InChIKey of 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid?
The InChIKey is LRMJQFVGNJBOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-4-10(15)14-9-6-7(12(16)17)5-8(13)11(9)18-2/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid?
3-(butanoylamino)-5-chloro-4-methoxybenzoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-5-chloro-4-methoxybenzoic acid is sourced from PubChem (CID 25239385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).