3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid

C15H10FNO3 — CID 53226109

IUPAC3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1cccc(C#N)c1F
InChIInChI=1S/C15H10FNO3/c1-20-14-11(6-3-7-12(14)15(18)19)10-5-2-4-9(8-17)13(10)16/h2-7H,1H3,(H,18,19)
InChIKeyPSOMVKILLJZENM-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.07
Rot. Bonds3

About 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid

3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid (PubChem CID 53226109) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
PubChem CID53226109
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1cccc(C#N)c1F
InChIInChI=1S/C15H10FNO3/c1-20-14-11(6-3-7-12(14)15(18)19)10-5-2-4-9(8-17)13(10)16/h2-7H,1H3,(H,18,19)
InChIKeyPSOMVKILLJZENM-UHFFFAOYSA-N
XLogP3.07
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-(3-cyano-2-fluorophenyl)naphthalene-2-carboxylate
CID 70227715
2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
methyl 3-cyano-2-fluorobenzoate
CID 91882344
3-(2-fluoro-4-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227906
3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid
CID 154983457
3-(3-cyano-2-fluorophenyl)pyridine-2-carboxylic acid
CID 53223141
3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid
CID 107957614
4-cyano-3-iodo-2-methoxybenzoic acid
CID 130775244
3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107116283
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
3-(4-hydroxyphenyl)-2-methoxybenzoic acid
CID 53224993
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid?
The IUPAC name of 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid (CID 53226109) is 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid.
What is the SMILES notation for 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid?
The canonical SMILES for 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1-c1cccc(C#N)c1F.
What is the InChIKey of 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid?
The InChIKey is PSOMVKILLJZENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c1-20-14-11(6-3-7-12(14)15(18)19)10-5-2-4-9(8-17)13(10)16/h2-7H,1H3,(H,18,19).
What are the key properties of 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid?
3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid has a molecular weight of 271.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid is sourced from PubChem (CID 53226109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).