4-chloro-3-(5-formylfuran-2-yl)benzoic acid

C12H7ClO4 — CID 886566

IUPAC4-chloro-3-(5-formylfuran-2-yl)benzoic acid
SMILESO=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C12H7ClO4/c13-10-3-1-7(12(15)16)5-9(10)11-4-2-8(6-14)17-11/h1-6H,(H,15,16)
InChIKeySPSDWOSTYMAMSW-UHFFFAOYSA-N
MW250.64 g/mol
LogP3.11
Rot. Bonds3

About 4-chloro-3-(5-formylfuran-2-yl)benzoic acid

4-chloro-3-(5-formylfuran-2-yl)benzoic acid (PubChem CID 886566) has the molecular formula C12H7ClO4 and a molecular weight of 250.64 g/mol. Its IUPAC name is 4-chloro-3-(5-formylfuran-2-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(5-formylfuran-2-yl)benzoic acid
PubChem CID886566
Molecular FormulaC12H7ClO4
Molecular Weight250.64 g/mol
Exact Mass250.00
IUPAC Name4-chloro-3-(5-formylfuran-2-yl)benzoic acid
SMILESO=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C12H7ClO4/c13-10-3-1-7(12(15)16)5-9(10)11-4-2-8(6-14)17-11/h1-6H,(H,15,16)
InChIKeySPSDWOSTYMAMSW-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-formylfuran-2-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(5-formylfuran-2-yl)benzoic acid (CID 886566) is 4-chloro-3-(5-formylfuran-2-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(5-formylfuran-2-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(5-formylfuran-2-yl)benzoic acid is O=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1.
What is the InChIKey of 4-chloro-3-(5-formylfuran-2-yl)benzoic acid?
The InChIKey is SPSDWOSTYMAMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO4/c13-10-3-1-7(12(15)16)5-9(10)11-4-2-8(6-14)17-11/h1-6H,(H,15,16).
What are the key properties of 4-chloro-3-(5-formylfuran-2-yl)benzoic acid?
4-chloro-3-(5-formylfuran-2-yl)benzoic acid has a molecular weight of 250.64 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-formylfuran-2-yl)benzoic acid is sourced from PubChem (CID 886566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).