3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid

C10H9ClF2O3 — CID 117379989

IUPAC3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(Cl)cc(CCC(=O)O)c(F)c1F
InChIInChI=1S/C10H9ClF2O3/c1-16-10-6(11)4-5(2-3-7(14)15)8(12)9(10)13/h4H,2-3H2,1H3,(H,14,15)
InChIKeyNPFVAHMNVARIOZ-UHFFFAOYSA-N
MW250.63 g/mol
LogP2.64
Rot. Bonds4

About 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid

3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid (PubChem CID 117379989) has the molecular formula C10H9ClF2O3 and a molecular weight of 250.63 g/mol. Its IUPAC name is 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
PubChem CID117379989
Molecular FormulaC10H9ClF2O3
Molecular Weight250.63 g/mol
Exact Mass250.02
IUPAC Name3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(Cl)cc(CCC(=O)O)c(F)c1F
InChIInChI=1S/C10H9ClF2O3/c1-16-10-6(11)4-5(2-3-7(14)15)8(12)9(10)13/h4H,2-3H2,1H3,(H,14,15)
InChIKeyNPFVAHMNVARIOZ-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
(5-chloro-2,3-difluoro-4-methoxyphenyl)methanamine
CID 84675684
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(2,5-dichloro-4-fluorophenyl)propanoic acid
CID 84699843
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid (CID 117379989) is 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid is COc1c(Cl)cc(CCC(=O)O)c(F)c1F.
What is the InChIKey of 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is NPFVAHMNVARIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O3/c1-16-10-6(11)4-5(2-3-7(14)15)8(12)9(10)13/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid?
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 250.63 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117379989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).