2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde

C31H31FO3 — CID 143977218

About 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde

2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde (PubChem CID 143977218) has the molecular formula C31H31FO3 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde
• PubChem CID: 143977218
• Molecular Formula: C31H31FO3
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.23
• IUPAC Name: 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C(CC=O)C4)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C31H31FO3/c1-31(2)13-4-5-29(31)27-15-20(6-10-25(27)28-17-23(34-3)9-11-30(28)32)19-35-24-8-7-21-16-22(12-14-33)26(21)18-24/h5-11,14-15,17-18,22H,4,12-13,16,19H2,1-3H3
• InChIKey: QZVQICQFUDPEKL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde?

The IUPAC name of 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde (CID 143977218) is 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde.

What is the SMILES notation for 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde?

The canonical SMILES for 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C(CC=O)C4)cc2C2=CCCC2(C)C)c1.

What is the InChIKey of 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde?

The InChIKey is QZVQICQFUDPEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FO3/c1-31(2)13-4-5-29(31)27-15-20(6-10-25(27)28-17-23(34-3)9-11-30(28)32)19-35-24-8-7-21-16-22(12-14-33)26(21)18-24/h5-11,14-15,17-18,22H,4,12-13,16,19H2,1-3H3.

What are the key properties of 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde?

2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde has a molecular weight of 470.58 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde is sourced from PubChem (CID 143977218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).