3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one

C34H33NO4 — CID 138377490

About 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one

3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 138377490) has the molecular formula C34H33NO4 and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 138377490
• Molecular Formula: C34H33NO4
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.24
• IUPAC Name: 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C(=Cc2ccc(OCCN3CCc4ccccc4C3)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H33NO4/c1-37-30-15-9-27(10-16-30)33(34(36)28-11-17-31(38-2)18-12-28)23-25-7-13-32(14-8-25)39-22-21-35-20-19-26-5-3-4-6-29(26)24-35/h3-18,23H,19-22,24H2,1-2H3
• InChIKey: HXFNDOVNZIUUCU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one (CID 138377490) is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C(=Cc2ccc(OCCN3CCc4ccccc4C3)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is HXFNDOVNZIUUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO4/c1-37-30-15-9-27(10-16-30)33(34(36)28-11-17-31(38-2)18-12-28)23-25-7-13-32(14-8-25)39-22-21-35-20-19-26-5-3-4-6-29(26)24-35/h3-18,23H,19-22,24H2,1-2H3.

What are the key properties of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one?

3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 519.64 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 138377490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).