5-(3-chlorobenzoyl)furan-2-carboxylic acid

C12H7ClO4 — CID 21387643

IUPAC5-(3-chlorobenzoyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(Cl)c2)o1
InChIInChI=1S/C12H7ClO4/c13-8-3-1-2-7(6-8)11(14)9-4-5-10(17-9)12(15)16/h1-6H,(H,15,16)
InChIKeyCIMYBRAQUUJIHS-UHFFFAOYSA-N
MW250.64 g/mol
LogP2.86
Rot. Bonds3

About 5-(3-chlorobenzoyl)furan-2-carboxylic acid

5-(3-chlorobenzoyl)furan-2-carboxylic acid (PubChem CID 21387643) has the molecular formula C12H7ClO4 and a molecular weight of 250.64 g/mol. Its IUPAC name is 5-(3-chlorobenzoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorobenzoyl)furan-2-carboxylic acid
PubChem CID21387643
Molecular FormulaC12H7ClO4
Molecular Weight250.64 g/mol
Exact Mass250.00
IUPAC Name5-(3-chlorobenzoyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(Cl)c2)o1
InChIInChI=1S/C12H7ClO4/c13-8-3-1-2-7(6-8)11(14)9-4-5-10(17-9)12(15)16/h1-6H,(H,15,16)
InChIKeyCIMYBRAQUUJIHS-UHFFFAOYSA-N
XLogP2.86
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(5-benzoylfuran-2-yl)-phenylmethanone
CID 22336637
benzoic acid;3-chlorobenzoic acid
CID 162034638
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
(3-chlorophenyl)-(1,3-oxazol-5-yl)methanone
CID 162417493
5-(5-chlorofuran-2-carbonyl)furan-2-carboxylic acid
CID 106946887
(7-bromo-1-benzofuran-2-yl)-(3-chlorophenyl)methanone
CID 63547938
benzene-1,3-diamine;furan-2,5-dicarboxylic acid
CID 175422690
furan-2,5-dicarboxylic acid;indigane
CID 174700126
CID 24798848
CID 24798848
5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
CID 97034694
(5-chloro-2-fluorophenyl)-(3-chlorophenyl)methanone
CID 112694065

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorobenzoyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-chlorobenzoyl)furan-2-carboxylic acid (CID 21387643) is 5-(3-chlorobenzoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-chlorobenzoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-chlorobenzoyl)furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)c2cccc(Cl)c2)o1.
What is the InChIKey of 5-(3-chlorobenzoyl)furan-2-carboxylic acid?
The InChIKey is CIMYBRAQUUJIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO4/c13-8-3-1-2-7(6-8)11(14)9-4-5-10(17-9)12(15)16/h1-6H,(H,15,16).
What are the key properties of 5-(3-chlorobenzoyl)furan-2-carboxylic acid?
5-(3-chlorobenzoyl)furan-2-carboxylic acid has a molecular weight of 250.64 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorobenzoyl)furan-2-carboxylic acid is sourced from PubChem (CID 21387643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).