2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone

C42H43NO5 — CID 156787560

About 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone

2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone (PubChem CID 156787560) has the molecular formula C42H43NO5 and a molecular weight of 641.81 g/mol. Its IUPAC name is 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
• PubChem CID: 156787560
• Molecular Formula: C42H43NO5
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.31
• IUPAC Name: 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
• SMILES: CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OCC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1)c1ccccc1
• InChI: InChI=1S/C42H43NO5/c1-5-38(32-14-10-7-11-15-32)42(33-16-21-36(22-17-33)46-27-26-43(2)3)34-18-23-37(24-19-34)47-30-39(44)35-20-25-40(41(28-35)45-4)48-29-31-12-8-6-9-13-31/h6-25,28H,5,26-27,29-30H2,1-4H3
• InChIKey: INHXHWVAHUPPDK-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?

The IUPAC name of 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone (CID 156787560) is 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone.

What is the SMILES notation for 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?

The canonical SMILES for 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone is CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OCC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1)c1ccccc1.

What is the InChIKey of 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?

The InChIKey is INHXHWVAHUPPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO5/c1-5-38(32-14-10-7-11-15-32)42(33-16-21-36(22-17-33)46-27-26-43(2)3)34-18-23-37(24-19-34)47-30-39(44)35-20-25-40(41(28-35)45-4)48-29-31-12-8-6-9-13-31/h6-25,28H,5,26-27,29-30H2,1-4H3.

What are the key properties of 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?

2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone has a molecular weight of 641.81 g/mol, XLogP of 8.85, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 156787560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).