9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one

C31H30ClNO6 — CID 164613343

About 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one

9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one (PubChem CID 164613343) has the molecular formula C31H30ClNO6 and a molecular weight of 548.04 g/mol. Its IUPAC name is 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one.

Molecular Properties

• Compound Name: 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
• PubChem CID: 164613343
• Molecular Formula: C31H30ClNO6
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.18
• IUPAC Name: 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
• SMILES: COc1cc(C)c(-c2nc(C)cc3cc4c(c(O)c23)C(=O)c2c(cc(OC)c(Cl)c2OC)C4(C)C)c(OC)c1
• InChI: InChI=1S/C31H30ClNO6/c1-14-9-17(36-5)12-20(37-6)22(14)27-23-16(10-15(2)33-27)11-18-24(28(23)34)29(35)25-19(31(18,3)4)13-21(38-7)26(32)30(25)39-8/h9-13,34H,1-8H3
• InChIKey: WCZGBHRUWHKENT-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?

The IUPAC name of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one (CID 164613343) is 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one.

What is the SMILES notation for 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?

The canonical SMILES for 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one is COc1cc(C)c(-c2nc(C)cc3cc4c(c(O)c23)C(=O)c2c(cc(OC)c(Cl)c2OC)C4(C)C)c(OC)c1.

What is the InChIKey of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?

The InChIKey is WCZGBHRUWHKENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO6/c1-14-9-17(36-5)12-20(37-6)22(14)27-23-16(10-15(2)33-27)11-18-24(28(23)34)29(35)25-19(31(18,3)4)13-21(38-7)26(32)30(25)39-8/h9-13,34H,1-8H3.

What are the key properties of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?

9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one has a molecular weight of 548.04 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one is sourced from PubChem (CID 164613343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).