6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde

C25H18Cl2N2O — CID 175120722

About 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde

6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde (PubChem CID 175120722) has the molecular formula C25H18Cl2N2O and a molecular weight of 433.34 g/mol. Its IUPAC name is 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde
• PubChem CID: 175120722
• Molecular Formula: C25H18Cl2N2O
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.08
• IUPAC Name: 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde
• SMILES: C=CC(=Cc1cccc(Cl)c1)C1=Cc2cc(Cl)ccc2C(C=O)N1c1ccccn1
• InChI: InChI=1S/C25H18Cl2N2O/c1-2-18(12-17-6-5-7-20(26)13-17)23-15-19-14-21(27)9-10-22(19)24(16-30)29(23)25-8-3-4-11-28-25/h2-16,24H,1H2
• InChIKey: CCJIUOWPUJNTSO-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde?

The IUPAC name of 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde (CID 175120722) is 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde.

What is the SMILES notation for 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde?

The canonical SMILES for 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde is C=CC(=Cc1cccc(Cl)c1)C1=Cc2cc(Cl)ccc2C(C=O)N1c1ccccn1.

What is the InChIKey of 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde?

The InChIKey is CCJIUOWPUJNTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O/c1-2-18(12-17-6-5-7-20(26)13-17)23-15-19-14-21(27)9-10-22(19)24(16-30)29(23)25-8-3-4-11-28-25/h2-16,24H,1H2.

What are the key properties of 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde?

6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde has a molecular weight of 433.34 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-pyridin-2-yl-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175120722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).