2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid

C14H9ClF2O3 — CID 107476776

IUPAC2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2cc(F)c(F)cc2Cl)c(C(=O)O)c1
InChIInChI=1S/C14H9ClF2O3/c1-20-7-2-3-8(10(4-7)14(18)19)9-5-12(16)13(17)6-11(9)15/h2-6H,1H3,(H,18,19)
InChIKeyMGUQJAWYKNYPAQ-UHFFFAOYSA-N
MW298.67 g/mol
LogP3.99
Rot. Bonds3

About 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid

2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid (PubChem CID 107476776) has the molecular formula C14H9ClF2O3 and a molecular weight of 298.67 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid
PubChem CID107476776
Molecular FormulaC14H9ClF2O3
Molecular Weight298.67 g/mol
Exact Mass298.02
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2cc(F)c(F)cc2Cl)c(C(=O)O)c1
InChIInChI=1S/C14H9ClF2O3/c1-20-7-2-3-8(10(4-7)14(18)19)9-5-12(16)13(17)6-11(9)15/h2-6H,1H3,(H,18,19)
InChIKeyMGUQJAWYKNYPAQ-UHFFFAOYSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid (CID 107476776) is 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid is COc1ccc(-c2cc(F)c(F)cc2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid?
The InChIKey is MGUQJAWYKNYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O3/c1-20-7-2-3-8(10(4-7)14(18)19)9-5-12(16)13(17)6-11(9)15/h2-6H,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid?
2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid has a molecular weight of 298.67 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid is sourced from PubChem (CID 107476776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).