(5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H27ClN2O6 — CID 23848460

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

(5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 23848460) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 23848460
• Molecular Formula: C27H27ClN2O6
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.16
• IUPAC Name: (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H27ClN2O6/c1-4-17-5-8-20(9-6-17)36-16-24-21-15-26(35-3)25(34-2)13-18(21)11-12-29(24)27(31)22-14-19(28)7-10-23(22)30(32)33/h5-10,13-15,24H,4,11-12,16H2,1-3H3
• InChIKey: IKTNEIUYQVGTFS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 23848460) is (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1.

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

The InChIKey is IKTNEIUYQVGTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-4-17-5-8-20(9-6-17)36-16-24-21-15-26(35-3)25(34-2)13-18(21)11-12-29(24)27(31)22-14-19(28)7-10-23(22)30(32)33/h5-10,13-15,24H,4,11-12,16H2,1-3H3.

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

(5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 510.97 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-nitrophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 23848460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).