5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid

C13H9FO4 — CID 106946779

IUPAC5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid
SMILESCc1cc(C(=O)c2ccc(C(=O)O)o2)ccc1F
InChIInChI=1S/C13H9FO4/c1-7-6-8(2-3-9(7)14)12(15)10-4-5-11(18-10)13(16)17/h2-6H,1H3,(H,16,17)
InChIKeyMWHNOCCDPWTSEB-UHFFFAOYSA-N
MW248.21 g/mol
LogP2.66
Rot. Bonds3

About 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid

5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid (PubChem CID 106946779) has the molecular formula C13H9FO4 and a molecular weight of 248.21 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid
PubChem CID106946779
Molecular FormulaC13H9FO4
Molecular Weight248.21 g/mol
Exact Mass248.05
IUPAC Name5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid
SMILESCc1cc(C(=O)c2ccc(C(=O)O)o2)ccc1F
InChIInChI=1S/C13H9FO4/c1-7-6-8(2-3-9(7)14)12(15)10-4-5-11(18-10)13(16)17/h2-6H,1H3,(H,16,17)
InChIKeyMWHNOCCDPWTSEB-UHFFFAOYSA-N
XLogP2.66
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736289
(4-fluoro-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 82081761
(3-bromo-4-fluorophenyl)-(5-methylfuran-2-yl)methanone
CID 79735004
(2,5-difluorophenyl)-(4-fluoro-3-methylphenyl)methanone
CID 62802416
(4-fluoro-3-methylphenyl)-pyridin-4-ylmethanone
CID 62789749
5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
CID 97034694
4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid
CID 161199117
5-[(4-fluoro-3-methylphenyl)sulfamoyl]furan-2-carboxylic acid
CID 62811091
5-(2,6-difluoro-3-methylphenyl)furan-2-carboxylic acid
CID 82820130
(5-amino-2-chlorophenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736594
(4-fluoro-3-methylphenyl)-(2-methylpyrazol-3-yl)methanone
CID 63960955
furan-2,5-dicarboxylic acid;indigane
CID 174700126

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid (CID 106946779) is 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid is Cc1cc(C(=O)c2ccc(C(=O)O)o2)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid?
The InChIKey is MWHNOCCDPWTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO4/c1-7-6-8(2-3-9(7)14)12(15)10-4-5-11(18-10)13(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid?
5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid has a molecular weight of 248.21 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid is sourced from PubChem (CID 106946779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).