5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid

C12H8Cl2O4 — CID 11471723

IUPAC5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(c2cc(Cl)cc(Cl)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H8Cl2O4/c1-12(6-2-7(13)4-8(14)3-6)10(15)5-9(18-12)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyRLXNZMWKPKPBFR-UHFFFAOYSA-N
MW287.10 g/mol
LogP2.78
Rot. Bonds2

About 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid

5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid (PubChem CID 11471723) has the molecular formula C12H8Cl2O4 and a molecular weight of 287.10 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
PubChem CID11471723
Molecular FormulaC12H8Cl2O4
Molecular Weight287.10 g/mol
Exact Mass285.98
IUPAC Name5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(c2cc(Cl)cc(Cl)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H8Cl2O4/c1-12(6-2-7(13)4-8(14)3-6)10(15)5-9(18-12)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyRLXNZMWKPKPBFR-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Acifran
CID 51576
BAJ 2740-enol
CID 139596094
BAJ 2740-ketohydroxy
CID 139596637
5-Ethyl-4-oxo-5-phenylfuran-2-carboxylic acid
CID 11148966
5-(3-Iodo-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11739420
5-(3-Fluoro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11160694
5-(3-Ethyl-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11184165
5-(4-Fluoro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11264843
5-(3-Chloro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11322738
5-(2,5-Dichloro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11323649
5-Methyl-4-oxo-5-m-tolyl-4,5-dihydro-furan-2-carboxylic acid
CID 11345283
5-(2-Fluoro-phenyl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
CID 11368347

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The IUPAC name of 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid (CID 11471723) is 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The canonical SMILES for 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid is CC1(c2cc(Cl)cc(Cl)c2)OC(C(=O)O)=CC1=O.
What is the InChIKey of 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The InChIKey is RLXNZMWKPKPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4/c1-12(6-2-7(13)4-8(14)3-6)10(15)5-9(18-12)11(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid has a molecular weight of 287.10 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid is sourced from PubChem (CID 11471723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).