3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid

C24H21FO3 — CID 141092223

About 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid

3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid (PubChem CID 141092223) has the molecular formula C24H21FO3 and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid
• PubChem CID: 141092223
• Molecular Formula: C24H21FO3
• Molecular Weight: 376.43 g/mol
• Exact Mass: 376.15
• IUPAC Name: 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid
• SMILES: Cc1cc(-c2ccccc2)c2c(c1C)C2Oc1ccc(CCC(=O)O)c(F)c1
• InChI: InChI=1S/C24H21FO3/c1-14-12-19(16-6-4-3-5-7-16)23-22(15(14)2)24(23)28-18-10-8-17(20(25)13-18)9-11-21(26)27/h3-8,10,12-13,24H,9,11H2,1-2H3,(H,26,27)
• InChIKey: BMECGMCJHOMXQI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.43
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid?

The IUPAC name of 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid (CID 141092223) is 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid is Cc1cc(-c2ccccc2)c2c(c1C)C2Oc1ccc(CCC(=O)O)c(F)c1.

What is the InChIKey of 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid?

The InChIKey is BMECGMCJHOMXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO3/c1-14-12-19(16-6-4-3-5-7-16)23-22(15(14)2)24(23)28-18-10-8-17(20(25)13-18)9-11-21(26)27/h3-8,10,12-13,24H,9,11H2,1-2H3,(H,26,27).

What are the key properties of 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid?

3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid has a molecular weight of 376.43 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 141092223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).