5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid

C13H10Cl2O3 — CID 21387563

IUPAC5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2O3/c1-7(9-3-2-8(14)6-10(9)15)11-4-5-12(18-11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyOSCRSAOHTXODEE-UHFFFAOYSA-N
MW285.13 g/mol
LogP4.44
Rot. Bonds3

About 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid

5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid (PubChem CID 21387563) has the molecular formula C13H10Cl2O3 and a molecular weight of 285.13 g/mol. Its IUPAC name is 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid
PubChem CID21387563
Molecular FormulaC13H10Cl2O3
Molecular Weight285.13 g/mol
Exact Mass284.00
IUPAC Name5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2O3/c1-7(9-3-2-8(14)6-10(9)15)11-4-5-12(18-11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyOSCRSAOHTXODEE-UHFFFAOYSA-N
XLogP4.44
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(2,4-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 21387641
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946463
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
5-(2,4-dichloroanilino)furan-2-carboxylic acid
CID 62204584
5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 78979671
5-[1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103257201
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
5-[1-(5-chloro-2-methoxyanilino)ethyl]furan-2-carboxylic acid
CID 103233651
5-[1-(4,6-dichloroindol-1-yl)ethyl]furan-2-carboxylic acid
CID 103427701
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid (CID 21387563) is 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid?
The InChIKey is OSCRSAOHTXODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3/c1-7(9-3-2-8(14)6-10(9)15)11-4-5-12(18-11)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid?
5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid has a molecular weight of 285.13 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 21387563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).