3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid

C15H13FO4 — CID 53227234

IUPAC3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H13FO4/c1-19-10-4-6-14(20-2)12(8-10)11-7-9(15(17)18)3-5-13(11)16/h3-8H,1-2H3,(H,17,18)
InChIKeyQQHYNRATBOSKAP-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.21
Rot. Bonds4

About 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid

3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid (PubChem CID 53227234) has the molecular formula C15H13FO4 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
PubChem CID53227234
Molecular FormulaC15H13FO4
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H13FO4/c1-19-10-4-6-14(20-2)12(8-10)11-7-9(15(17)18)3-5-13(11)16/h3-8H,1-2H3,(H,17,18)
InChIKeyQQHYNRATBOSKAP-UHFFFAOYSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoic acid
CID 61026090
2-[3-(2-fluoro-5-methoxyphenyl)-4-methoxyphenyl]acetic acid
CID 176513629
6-(2-fluoro-5-methoxyphenyl)naphthalene-2-carboxylic acid
CID 172868745
4-fluoro-3-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 53220977
4-(2,4-dimethoxyphenyl)-3-fluorobenzoic acid
CID 53211675
4-methoxy-3-(2,4,6-trifluorophenyl)benzoic acid
CID 61025742
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
3-(2,5-dichlorophenyl)-4-methoxybenzoic acid
CID 54912392
6-(2-fluoro-5-methoxyphenyl)pyridine-3-carboxylic acid
CID 53223365
3-fluoro-5-(2-fluoro-5-methoxyphenyl)benzoic acid
CID 53226516

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid (CID 53227234) is 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid is COc1ccc(OC)c(-c2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid?
The InChIKey is QQHYNRATBOSKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4/c1-19-10-4-6-14(20-2)12(8-10)11-7-9(15(17)18)3-5-13(11)16/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid?
3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid has a molecular weight of 276.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid is sourced from PubChem (CID 53227234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).