7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one

C25H20F7NO2 — CID 87633892

IUPAC7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESO=c1cc[nH]c2c1CCC(OCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2c1ccc(F)cc1
InChIInChI=1S/C25H20F7NO2/c26-18-3-1-15(2-4-18)22-21(6-5-19-20(34)7-9-33-23(19)22)35-10-8-14-11-16(24(27,28)29)13-17(12-14)25(30,31)32/h1-4,7,9,11-13,21-22H,5-6,8,10H2,(H,33,34)
InChIKeyXMCGNUIPRMYBPS-UHFFFAOYSA-N
MW499.43 g/mol
LogP6.26
Rot. Bonds5

About 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one

7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one (PubChem CID 87633892) has the molecular formula C25H20F7NO2 and a molecular weight of 499.43 g/mol. Its IUPAC name is 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID87633892
Molecular FormulaC25H20F7NO2
Molecular Weight499.43 g/mol
Exact Mass499.14
IUPAC Name7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESO=c1cc[nH]c2c1CCC(OCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2c1ccc(F)cc1
InChIInChI=1S/C25H20F7NO2/c26-18-3-1-15(2-4-18)22-21(6-5-19-20(34)7-9-33-23(19)22)35-10-8-14-11-16(24(27,28)29)13-17(12-14)25(30,31)32/h1-4,7,9,11-13,21-22H,5-6,8,10H2,(H,33,34)
InChIKeyXMCGNUIPRMYBPS-UHFFFAOYSA-N
XLogP6.26
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The IUPAC name of 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one (CID 87633892) is 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one.
What is the SMILES notation for 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The canonical SMILES for 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one is O=c1cc[nH]c2c1CCC(OCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2c1ccc(F)cc1.
What is the InChIKey of 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The InChIKey is XMCGNUIPRMYBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7NO2/c26-18-3-1-15(2-4-18)22-21(6-5-19-20(34)7-9-33-23(19)22)35-10-8-14-11-16(24(27,28)29)13-17(12-14)25(30,31)32/h1-4,7,9,11-13,21-22H,5-6,8,10H2,(H,33,34).
What are the key properties of 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one has a molecular weight of 499.43 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one is sourced from PubChem (CID 87633892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).