7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid

C11H8ClFO4 — CID 114359108

IUPAC7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCOCc1c(C(=O)O)oc2c(Cl)cc(F)cc12
InChIInChI=1S/C11H8ClFO4/c1-16-4-7-6-2-5(13)3-8(12)9(6)17-10(7)11(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyAVIPZIJBBIWKHP-UHFFFAOYSA-N
MW258.63 g/mol
LogP3.07
Rot. Bonds3

About 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid

7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 114359108) has the molecular formula C11H8ClFO4 and a molecular weight of 258.63 g/mol. Its IUPAC name is 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID114359108
Molecular FormulaC11H8ClFO4
Molecular Weight258.63 g/mol
Exact Mass258.01
IUPAC Name7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCOCc1c(C(=O)O)oc2c(Cl)cc(F)cc12
InChIInChI=1S/C11H8ClFO4/c1-16-4-7-6-2-5(13)3-8(12)9(6)17-10(7)11(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyAVIPZIJBBIWKHP-UHFFFAOYSA-N
XLogP3.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 114358978
7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 114359039
4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
CID 63487677
7-chloro-3-ethyl-5-fluoro-1-benzofuran-2-carbonitrile
CID 62379941
3-ethyl-5,7-difluoro-1-benzofuran-2-carboxamide
CID 143317392
N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376801
5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 55068494
2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373861
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376053
5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid
CID 114359106
[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methanamine
CID 114376786
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid (CID 114359108) is 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid is COCc1c(C(=O)O)oc2c(Cl)cc(F)cc12.
What is the InChIKey of 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is AVIPZIJBBIWKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFO4/c1-16-4-7-6-2-5(13)3-8(12)9(6)17-10(7)11(14)15/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 258.63 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 7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).