[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone

C32H28ClNO3 — CID 175945042

About [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone

[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone (PubChem CID 175945042) has the molecular formula C32H28ClNO3 and a molecular weight of 510.03 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
• PubChem CID: 175945042
• Molecular Formula: C32H28ClNO3
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.18
• IUPAC Name: [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
• SMILES: COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)c1ccc(C=Cc3ccccc3)cc1)CC2
• InChI: InChI=1S/C32H28ClNO3/c1-36-29-20-26-18-19-34(31(28(26)21-30(29)37-2)24-14-16-27(33)17-15-24)32(35)25-12-10-23(11-13-25)9-8-22-6-4-3-5-7-22/h3-17,20-21,31H,18-19H2,1-2H3
• InChIKey: AFAAIJCLBORVDZ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

The IUPAC name of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone (CID 175945042) is [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone.

What is the SMILES notation for [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

The canonical SMILES for [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone is COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)c1ccc(C=Cc3ccccc3)cc1)CC2.

What is the InChIKey of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

The InChIKey is AFAAIJCLBORVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO3/c1-36-29-20-26-18-19-34(31(28(26)21-30(29)37-2)24-14-16-27(33)17-15-24)32(35)25-12-10-23(11-13-25)9-8-22-6-4-3-5-7-22/h3-17,20-21,31H,18-19H2,1-2H3.

What are the key properties of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone has a molecular weight of 510.03 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone is sourced from PubChem (CID 175945042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).