3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid

C12H11ClF2O3 — CID 117443249

IUPAC3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1c(O)c(F)cc(Cl)c1F)C1CC1
InChIInChI=1S/C12H11ClF2O3/c13-7-4-8(14)12(18)10(11(7)15)6(3-9(16)17)5-1-2-5/h4-6,18H,1-3H2,(H,16,17)
InChIKeyVPSATVUCJXWZTI-UHFFFAOYSA-N
MW276.67 g/mol
LogP3.29
Rot. Bonds4

About 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid

3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117443249) has the molecular formula C12H11ClF2O3 and a molecular weight of 276.67 g/mol. Its IUPAC name is 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117443249
Molecular FormulaC12H11ClF2O3
Molecular Weight276.67 g/mol
Exact Mass276.04
IUPAC Name3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1c(O)c(F)cc(Cl)c1F)C1CC1
InChIInChI=1S/C12H11ClF2O3/c13-7-4-8(14)12(18)10(11(7)15)6(3-9(16)17)5-1-2-5/h4-6,18H,1-3H2,(H,16,17)
InChIKeyVPSATVUCJXWZTI-UHFFFAOYSA-N
XLogP3.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156
3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117358615
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-(3-chloro-5-ethyl-4-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117429853
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662
3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
CID 117451453
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
CID 117465468
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(3-fluoro-6-hydroxy-2-methylphenyl)propanoic acid
CID 117348801

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid (CID 117443249) is 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1c(O)c(F)cc(Cl)c1F)C1CC1.
What is the InChIKey of 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is VPSATVUCJXWZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O3/c13-7-4-8(14)12(18)10(11(7)15)6(3-9(16)17)5-1-2-5/h4-6,18H,1-3H2,(H,16,17).
What are the key properties of 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid?
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 276.67 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117443249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).