3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid

C11H11ClO4 — CID 118836350

IUPAC3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(Cl)ccc1CC(=O)O
InChIInChI=1S/C11H11ClO4/c12-9-3-1-8(6-11(15)16)7(5-9)2-4-10(13)14/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)
InChIKeyBUXBQLGIJSCYSB-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.98
Rot. Bonds5

About 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid

3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid (PubChem CID 118836350) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
PubChem CID118836350
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(Cl)ccc1CC(=O)O
InChIInChI=1S/C11H11ClO4/c12-9-3-1-8(6-11(15)16)7(5-9)2-4-10(13)14/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)
InChIKeyBUXBQLGIJSCYSB-UHFFFAOYSA-N
XLogP1.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
3-(5-chloro-2-phosphonophenyl)propanoic acid
CID 150711001
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
3-[6-(2,4-dichlorophenyl)-2-methyl-3-pyridinyl]propanoic acid
CID 82452786
3-(2,3-dichloro-4-hydroxyphenyl)propanoic acid
CID 123409299
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
2-(5-chloro-2-sulfanylphenyl)acetic acid
CID 13158579
3-(3,5-dichloro-2-hydroxyphenyl)propanoic acid
CID 54270247
3-(5-chloro-2-morpholin-4-ylphenyl)propanoic acid
CID 117427366
4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid?
The IUPAC name of 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid (CID 118836350) is 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid is O=C(O)CCc1cc(Cl)ccc1CC(=O)O.
What is the InChIKey of 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid?
The InChIKey is BUXBQLGIJSCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-9-3-1-8(6-11(15)16)7(5-9)2-4-10(13)14/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid?
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid has a molecular weight of 242.66 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid is sourced from PubChem (CID 118836350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).