1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone

C27H26O4 — CID 123763829

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone (PubChem CID 123763829) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone
• PubChem CID: 123763829
• Molecular Formula: C27H26O4
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.18
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone
• SMILES: CCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(OC)cc1
• InChI: InChI=1S/C27H26O4/c1-3-19-5-4-18(14-23(19)20-6-9-22(29-2)10-7-20)15-26(28)27(12-13-27)21-8-11-24-25(16-21)31-17-30-24/h4-11,14,16H,3,12-13,15,17H2,1-2H3
• InChIKey: LRXPKZVWMWASJG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone (CID 123763829) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone is CCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(OC)cc1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone?

The InChIKey is LRXPKZVWMWASJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4/c1-3-19-5-4-18(14-23(19)20-6-9-22(29-2)10-7-20)15-26(28)27(12-13-27)21-8-11-24-25(16-21)31-17-30-24/h4-11,14,16H,3,12-13,15,17H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone has a molecular weight of 414.50 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone is sourced from PubChem (CID 123763829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).