4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol

C28H28F3NO2 — CID 67596101

About 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol

4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 67596101) has the molecular formula C28H28F3NO2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

• Compound Name: 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
• PubChem CID: 67596101
• Molecular Formula: C28H28F3NO2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.21
• IUPAC Name: 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
• SMILES: Oc1ccc2c(c1)OCC(c1ccc(C(F)(F)F)cc1)C2c1ccc(CCN2CCCC2)cc1
• InChI: InChI=1S/C28H28F3NO2/c29-28(30,31)22-9-7-20(8-10-22)25-18-34-26-17-23(33)11-12-24(26)27(25)21-5-3-19(4-6-21)13-16-32-14-1-2-15-32/h3-12,17,25,27,33H,1-2,13-16,18H2
• InChIKey: QIELJTWTAPYUEJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?

The IUPAC name of 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 67596101) is 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.

What is the SMILES notation for 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?

The canonical SMILES for 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OCC(c1ccc(C(F)(F)F)cc1)C2c1ccc(CCN2CCCC2)cc1.

What is the InChIKey of 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?

The InChIKey is QIELJTWTAPYUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO2/c29-28(30,31)22-9-7-20(8-10-22)25-18-34-26-17-23(33)11-12-24(26)27(25)21-5-3-19(4-6-21)13-16-32-14-1-2-15-32/h3-12,17,25,27,33H,1-2,13-16,18H2.

What are the key properties of 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?

4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 467.53 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 67596101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).