(3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one

C16H10ClNO2 — CID 2230843

IUPAC(3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1cccnc1
InChIInChI=1S/C16H10ClNO2/c17-14-5-3-12(4-6-14)15-9-13(16(19)20-15)8-11-2-1-7-18-10-11/h1-10H/b13-8+
InChIKeyOJYPFGLLPHYPLS-MDWZMJQESA-N
MW283.71 g/mol
LogP3.72
Rot. Bonds2

About (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one

(3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one (PubChem CID 2230843) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one.

Molecular Properties

Compound Name(3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one
PubChem CID2230843
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name(3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1cccnc1
InChIInChI=1S/C16H10ClNO2/c17-14-5-3-12(4-6-14)15-9-13(16(19)20-15)8-11-2-1-7-18-10-11/h1-10H/b13-8+
InChIKeyOJYPFGLLPHYPLS-MDWZMJQESA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
The IUPAC name of (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one (CID 2230843) is (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one.
What is the SMILES notation for (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
The canonical SMILES for (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one is O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1cccnc1.
What is the InChIKey of (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
The InChIKey is OJYPFGLLPHYPLS-MDWZMJQESA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-14-5-3-12(4-6-14)15-9-13(16(19)20-15)8-11-2-1-7-18-10-11/h1-10H/b13-8+.
What are the key properties of (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
(3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one has a molecular weight of 283.71 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-chlorophenyl)-3-(pyridin-3-ylmethylidene)furan-2-one is sourced from PubChem (CID 2230843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).