2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid

C15H12ClFO4 — CID 114560415

IUPAC2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(F)c2C(=O)O)c(OC)c1Cl
InChIInChI=1S/C15H12ClFO4/c1-20-11-7-6-9(14(21-2)13(11)16)8-4-3-5-10(17)12(8)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyNSTDUTFKHDOTNC-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.86
Rot. Bonds4

About 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid

2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid (PubChem CID 114560415) has the molecular formula C15H12ClFO4 and a molecular weight of 310.71 g/mol. Its IUPAC name is 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid
PubChem CID114560415
Molecular FormulaC15H12ClFO4
Molecular Weight310.71 g/mol
Exact Mass310.04
IUPAC Name2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(F)c2C(=O)O)c(OC)c1Cl
InChIInChI=1S/C15H12ClFO4/c1-20-11-7-6-9(14(21-2)13(11)16)8-4-3-5-10(17)12(8)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyNSTDUTFKHDOTNC-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-2,4-dimethoxyphenyl)-2-methylaniline
CID 107627279
2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid
CID 114560379
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid
CID 107957614
2-chloro-3-fluoro-6-hydroxy-5-methoxybenzoic acid
CID 117314957
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
(3,5-difluorophenyl)-(2-fluoro-6-methoxyphenyl)methanone
CID 79020458
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000
(3-chloro-4-methylphenyl)-(2-fluoro-6-methoxyphenyl)methanone
CID 113241963
(2-chloro-6-fluorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 43474062

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid (CID 114560415) is 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid is COc1ccc(-c2cccc(F)c2C(=O)O)c(OC)c1Cl.
What is the InChIKey of 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid?
The InChIKey is NSTDUTFKHDOTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO4/c1-20-11-7-6-9(14(21-2)13(11)16)8-4-3-5-10(17)12(8)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid?
2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid has a molecular weight of 310.71 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid is sourced from PubChem (CID 114560415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).