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

C28H28F3NO2 — CID 67596101

IUPAC4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OCC(c1ccc(C(F)(F)F)cc1)C2c1ccc(CCN2CCCC2)cc1
InChIInChI=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
InChIKeyQIELJTWTAPYUEJ-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.36
Rot. Bonds5

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 Name4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID67596101
Molecular FormulaC28H28F3NO2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OCC(c1ccc(C(F)(F)F)cc1)C2c1ccc(CCN2CCCC2)cc1
InChIInChI=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
InChIKeyQIELJTWTAPYUEJ-UHFFFAOYSA-N
XLogP6.36
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).