2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid

C12H8Cl2O4 — CID 43419560

IUPAC2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O4/c13-9-2-1-7(5-10(9)14)18-6-11-8(12(15)16)3-4-17-11/h1-5H,6H2,(H,15,16)
InChIKeyJPORZGRQPLWDFV-UHFFFAOYSA-N
MW287.10 g/mol
LogP3.86
Rot. Bonds4

About 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid

2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 43419560) has the molecular formula C12H8Cl2O4 and a molecular weight of 287.10 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
PubChem CID43419560
Molecular FormulaC12H8Cl2O4
Molecular Weight287.10 g/mol
Exact Mass285.98
IUPAC Name2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O4/c13-9-2-1-7(5-10(9)14)18-6-11-8(12(15)16)3-4-17-11/h1-5H,6H2,(H,15,16)
InChIKeyJPORZGRQPLWDFV-UHFFFAOYSA-N
XLogP3.86
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
2-[(4-carboxyphenoxy)methyl]furan-3-carboxylic acid
CID 823830
2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 83133234
2-[(4-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 43419529
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
2-[(4-propylphenoxy)methyl]furan-3-carboxylic acid
CID 62550489
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473
2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322665
2-chloro-4-(furan-2-ylmethoxy)benzoic acid
CID 62946408
2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394454
2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43419459

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid (CID 43419560) is 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is JPORZGRQPLWDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4/c13-9-2-1-7(5-10(9)14)18-6-11-8(12(15)16)3-4-17-11/h1-5H,6H2,(H,15,16).
What are the key properties of 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid?
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 287.10 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43419560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).