4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal

C28H24Cl2N2O — CID 158057101

IUPAC4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal
SMILESC=CC(c1ccncc1)c1ccc(Cl)cc1.O=CCC(c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO.C14H12ClN/c15-13-3-1-11(2-4-13)14(7-10-17)12-5-8-16-9-6-12;1-2-14(12-7-9-16-10-8-12)11-3-5-13(15)6-4-11/h1-6,8-10,14H,7H2;2-10,14H,1H2
InChIKeyFKEOSQASYXPUJM-UHFFFAOYSA-N
MW475.42 g/mol
LogP7.51
Rot. Bonds7

About 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal

4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal (PubChem CID 158057101) has the molecular formula C28H24Cl2N2O and a molecular weight of 475.42 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal
PubChem CID158057101
Molecular FormulaC28H24Cl2N2O
Molecular Weight475.42 g/mol
Exact Mass474.13
IUPAC Name4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal
SMILESC=CC(c1ccncc1)c1ccc(Cl)cc1.O=CCC(c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO.C14H12ClN/c15-13-3-1-11(2-4-13)14(7-10-17)12-5-8-16-9-6-12;1-2-14(12-7-9-16-10-8-12)11-3-5-13(15)6-4-11/h1-6,8-10,14H,7H2;2-10,14H,1H2
InChIKeyFKEOSQASYXPUJM-UHFFFAOYSA-N
XLogP7.51
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal 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-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal?
The IUPAC name of 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal (CID 158057101) is 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal.
What is the SMILES notation for 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal?
The canonical SMILES for 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal is C=CC(c1ccncc1)c1ccc(Cl)cc1.O=CCC(c1ccncc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal?
The InChIKey is FKEOSQASYXPUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO.C14H12ClN/c15-13-3-1-11(2-4-13)14(7-10-17)12-5-8-16-9-6-12;1-2-14(12-7-9-16-10-8-12)11-3-5-13(15)6-4-11/h1-6,8-10,14H,7H2;2-10,14H,1H2.
What are the key properties of 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal?
4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal has a molecular weight of 475.42 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal is sourced from PubChem (CID 158057101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).