3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C29H27F3O4 — CID 123945899

About 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 123945899) has the molecular formula C29H27F3O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• PubChem CID: 123945899
• Molecular Formula: C29H27F3O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• SMILES: O=C(O)CC(c1ccc2c(c1)OC(c1ccc(-c3cccc(OCC(F)(F)F)c3)cc1)CC2)C1CC1
• InChI: InChI=1S/C29H27F3O4/c30-29(31,32)17-35-24-3-1-2-22(14-24)18-4-8-20(9-5-18)26-13-12-21-10-11-23(15-27(21)36-26)25(16-28(33)34)19-6-7-19/h1-5,8-11,14-15,19,25-26H,6-7,12-13,16-17H2,(H,33,34)
• InChIKey: FLWYKDXVSLFUEK-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 123945899) is 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OC(c1ccc(-c3cccc(OCC(F)(F)F)c3)cc1)CC2)C1CC1.

What is the InChIKey of 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The InChIKey is FLWYKDXVSLFUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O4/c30-29(31,32)17-35-24-3-1-2-22(14-24)18-4-8-20(9-5-18)26-13-12-21-10-11-23(15-27(21)36-26)25(16-28(33)34)19-6-7-19/h1-5,8-11,14-15,19,25-26H,6-7,12-13,16-17H2,(H,33,34).

What are the key properties of 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 496.53 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 123945899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).