2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine

C16H14ClNO — CID 173484560

IUPAC2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine
SMILESC=C(Cl)C(=Cc1ccc(OC)cc1)c1ccccn1
InChIInChI=1S/C16H14ClNO/c1-12(17)15(16-5-3-4-10-18-16)11-13-6-8-14(19-2)9-7-13/h3-11H,1H2,2H3
InChIKeySGJRFSKECRMXQS-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.38
Rot. Bonds4

About 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine

2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine (PubChem CID 173484560) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine.

Molecular Properties

Compound Name2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine
PubChem CID173484560
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine
SMILESC=C(Cl)C(=Cc1ccc(OC)cc1)c1ccccn1
InChIInChI=1S/C16H14ClNO/c1-12(17)15(16-5-3-4-10-18-16)11-13-6-8-14(19-2)9-7-13/h3-11H,1H2,2H3
InChIKeySGJRFSKECRMXQS-UHFFFAOYSA-N
XLogP4.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine 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 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine?
The IUPAC name of 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine (CID 173484560) is 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine.
What is the SMILES notation for 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine?
The canonical SMILES for 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine is C=C(Cl)C(=Cc1ccc(OC)cc1)c1ccccn1.
What is the InChIKey of 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine?
The InChIKey is SGJRFSKECRMXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-12(17)15(16-5-3-4-10-18-16)11-13-6-8-14(19-2)9-7-13/h3-11H,1H2,2H3.
What are the key properties of 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine?
2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine has a molecular weight of 271.75 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]pyridine is sourced from PubChem (CID 173484560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).