4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one

C28H23ClN2O8 — CID 43949011

About 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one

4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (PubChem CID 43949011) has the molecular formula C28H23ClN2O8 and a molecular weight of 550.95 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• PubChem CID: 43949011
• Molecular Formula: C28H23ClN2O8
• Molecular Weight: 550.95 g/mol
• Exact Mass: 550.11
• IUPAC Name: 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
• SMILES: COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])CC2
• InChI: InChI=1S/C28H23ClN2O8/c1-36-25-11-16-9-10-30(28(33)20-12-17(29)7-8-21(20)31(34)35)22(19(16)13-26(25)37-2)15-38-24-14-27(32)39-23-6-4-3-5-18(23)24/h3-8,11-14,22H,9-10,15H2,1-2H3
• InChIKey: QJAWSBXIUIGIEU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 121.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

The IUPAC name of 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (CID 43949011) is 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

What is the SMILES notation for 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

The canonical SMILES for 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])CC2.

What is the InChIKey of 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

The InChIKey is QJAWSBXIUIGIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O8/c1-36-25-11-16-9-10-30(28(33)20-12-17(29)7-8-21(20)31(34)35)22(19(16)13-26(25)37-2)15-38-24-14-27(32)39-23-6-4-3-5-18(23)24/h3-8,11-14,22H,9-10,15H2,1-2H3.

What are the key properties of 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?

4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one has a molecular weight of 550.95 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is sourced from PubChem (CID 43949011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).