4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid

C12H13ClO4 — CID 167695064

IUPAC4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1ccc(Cl)c(CCCC(=O)O)c1
InChIInChI=1S/C12H13ClO4/c1-17-12(16)9-5-6-10(13)8(7-9)3-2-4-11(14)15/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyXNJXGWPXOLKYCX-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.53
Rot. Bonds5

About 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid

4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid (PubChem CID 167695064) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
PubChem CID167695064
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1ccc(Cl)c(CCCC(=O)O)c1
InChIInChI=1S/C12H13ClO4/c1-17-12(16)9-5-6-10(13)8(7-9)3-2-4-11(14)15/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyXNJXGWPXOLKYCX-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19922000
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 110027527
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
methyl 3-chloro-4-(isocyanomethyl)benzoate
CID 156627276
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid?
The IUPAC name of 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid (CID 167695064) is 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid.
What is the SMILES notation for 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid?
The canonical SMILES for 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid is COC(=O)c1ccc(Cl)c(CCCC(=O)O)c1.
What is the InChIKey of 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid?
The InChIKey is XNJXGWPXOLKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-17-12(16)9-5-6-10(13)8(7-9)3-2-4-11(14)15/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid?
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 167695064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).