(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid

C14H11ClO3 — CID 82543970

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H11ClO3/c1-9(8-14(16)17)12-6-7-13(18-12)10-2-4-11(15)5-3-10/h2-8H,1H3,(H,16,17)/b9-8+
InChIKeyXKOOAOWJPYRIQM-CMDGGOBGSA-N
MW262.69 g/mol
LogP4.09
Rot. Bonds3

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid

(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid (PubChem CID 82543970) has the molecular formula C14H11ClO3 and a molecular weight of 262.69 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid
PubChem CID82543970
Molecular FormulaC14H11ClO3
Molecular Weight262.69 g/mol
Exact Mass262.04
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H11ClO3/c1-9(8-14(16)17)12-6-7-13(18-12)10-2-4-11(15)5-3-10/h2-8H,1H3,(H,16,17)/b9-8+
InChIKeyXKOOAOWJPYRIQM-CMDGGOBGSA-N
XLogP4.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid (CID 82543970) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid?
The InChIKey is XKOOAOWJPYRIQM-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H11ClO3/c1-9(8-14(16)17)12-6-7-13(18-12)10-2-4-11(15)5-3-10/h2-8H,1H3,(H,16,17)/b9-8+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid has a molecular weight of 262.69 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid is sourced from PubChem (CID 82543970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).