2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol

C28H28F3NO2S — CID 173044591

IUPAC2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol
SMILESCC1(C)C=c2nc(C3CCCC3)c(=C(O)c3ccc(C(F)(F)F)cc3)c(-c3ccsc3)c2C(O)C1
InChIInChI=1S/C28H28F3NO2S/c1-27(2)13-20-23(21(33)14-27)22(18-11-12-35-15-18)24(25(32-20)16-5-3-4-6-16)26(34)17-7-9-19(10-8-17)28(29,30)31/h7-13,15-16,21,33-34H,3-6,14H2,1-2H3
InChIKeySRWUXKSZWJKEMW-UHFFFAOYSA-N
MW499.60 g/mol
LogP6.44
Rot. Bonds3

About 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol

2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol (PubChem CID 173044591) has the molecular formula C28H28F3NO2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol.

Molecular Properties

Compound Name2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol
PubChem CID173044591
Molecular FormulaC28H28F3NO2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol
SMILESCC1(C)C=c2nc(C3CCCC3)c(=C(O)c3ccc(C(F)(F)F)cc3)c(-c3ccsc3)c2C(O)C1
InChIInChI=1S/C28H28F3NO2S/c1-27(2)13-20-23(21(33)14-27)22(18-11-12-35-15-18)24(25(32-20)16-5-3-4-6-16)26(34)17-7-9-19(10-8-17)28(29,30)31/h7-13,15-16,21,33-34H,3-6,14H2,1-2H3
InChIKeySRWUXKSZWJKEMW-UHFFFAOYSA-N
XLogP6.44
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol?
The IUPAC name of 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol (CID 173044591) is 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol.
What is the SMILES notation for 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol?
The canonical SMILES for 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol is CC1(C)C=c2nc(C3CCCC3)c(=C(O)c3ccc(C(F)(F)F)cc3)c(-c3ccsc3)c2C(O)C1.
What is the InChIKey of 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol?
The InChIKey is SRWUXKSZWJKEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO2S/c1-27(2)13-20-23(21(33)14-27)22(18-11-12-35-15-18)24(25(32-20)16-5-3-4-6-16)26(34)17-7-9-19(10-8-17)28(29,30)31/h7-13,15-16,21,33-34H,3-6,14H2,1-2H3.
What are the key properties of 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol?
2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol has a molecular weight of 499.60 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-7,7-dimethyl-4-thiophen-3-yl-5,6-dihydroquinolin-5-ol is sourced from PubChem (CID 173044591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).