5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid

C12H9ClO4 — CID 4769469

IUPAC5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C12H9ClO4/c1-16-10-3-2-7(6-8(10)13)9-4-5-11(17-9)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeySZXPTYONCGXZNJ-UHFFFAOYSA-N
MW252.65 g/mol
LogP3.31
Rot. Bonds3

About 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid

5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid (PubChem CID 4769469) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid
PubChem CID4769469
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C12H9ClO4/c1-16-10-3-2-7(6-8(10)13)9-4-5-11(17-9)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeySZXPTYONCGXZNJ-UHFFFAOYSA-N
XLogP3.31
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid (CID 4769469) is 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)O)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid?
The InChIKey is SZXPTYONCGXZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-16-10-3-2-7(6-8(10)13)9-4-5-11(17-9)12(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid?
5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid has a molecular weight of 252.65 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyphenyl)furan-2-carboxylic acid is sourced from PubChem (CID 4769469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).