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

C27H28BrNO4 — CID 23882455

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

(2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 23882455) has the molecular formula C27H28BrNO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is (2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 23882455
• Molecular Formula: C27H28BrNO4
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.12
• IUPAC Name: (2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Br)cc1
• InChI: InChI=1S/C27H28BrNO4/c1-4-18-9-11-20(12-10-18)33-17-24-22-16-26(32-3)25(31-2)15-19(22)13-14-29(24)27(30)21-7-5-6-8-23(21)28/h5-12,15-16,24H,4,13-14,17H2,1-3H3
• InChIKey: FTNXMTVOORDWTC-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 23882455) is (2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for (2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Br)cc1.

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

The InChIKey is FTNXMTVOORDWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO4/c1-4-18-9-11-20(12-10-18)33-17-24-22-16-26(32-3)25(31-2)15-19(22)13-14-29(24)27(30)21-7-5-6-8-23(21)28/h5-12,15-16,24H,4,13-14,17H2,1-3H3.

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

(2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 510.43 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 23882455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).