4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one

C16H12ClNO3 — CID 118721985

IUPAC4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1
InChIInChI=1S/C16H12ClNO3/c1-20-12-4-2-10(3-5-12)13-9-21-16(19)15(13)11-6-7-18-14(17)8-11/h2-8H,9H2,1H3
InChIKeyHYCMXZVRMQTYLF-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.21
Rot. Bonds3

About 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one

4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one (PubChem CID 118721985) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one
PubChem CID118721985
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1
InChIInChI=1S/C16H12ClNO3/c1-20-12-4-2-10(3-5-12)13-9-21-16(19)15(13)11-6-7-18-14(17)8-11/h2-8H,9H2,1H3
InChIKeyHYCMXZVRMQTYLF-UHFFFAOYSA-N
XLogP3.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one (CID 118721985) is 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one is COc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one?
The InChIKey is HYCMXZVRMQTYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-20-12-4-2-10(3-5-12)13-9-21-16(19)15(13)11-6-7-18-14(17)8-11/h2-8H,9H2,1H3.
What are the key properties of 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one?
4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one has a molecular weight of 301.73 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one is sourced from PubChem (CID 118721985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).