(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C24H21ClN2O5 — CID 55331288

About (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 55331288) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 55331288
• Molecular Formula: C24H21ClN2O5
• Molecular Weight: 452.89 g/mol
• Exact Mass: 452.11
• IUPAC Name: (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)CC2
• InChI: InChI=1S/C24H21ClN2O5/c1-31-21-12-16-10-11-26(24(28)19-13-17(27(29)30)8-9-20(19)25)23(15-6-4-3-5-7-15)18(16)14-22(21)32-2/h3-9,12-14,23H,10-11H2,1-2H3
• InChIKey: FQSJNITYVUSNOP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 81.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 55331288) is (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)CC2.

What is the InChIKey of (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is FQSJNITYVUSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-31-21-12-16-10-11-26(24(28)19-13-17(27(29)30)8-9-20(19)25)23(15-6-4-3-5-7-15)18(16)14-22(21)32-2/h3-9,12-14,23H,10-11H2,1-2H3.

What are the key properties of (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 452.89 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 55331288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).