6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane

C18H17ClF4N2O2 — CID 143744530

IUPAC6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane
SMILESCC.O=C1Nc2ccc(Cl)cc2C(O)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C16H11ClF4N2O2.C2H6/c17-10-3-6-13-12(7-10)16(25,9-1-4-11(18)5-2-9)23(14(24)22-13)8-15(19,20)21;1-2/h1-7,25H,8H2,(H,22,24);1-2H3
InChIKeyLAMADGKRDKLXBE-UHFFFAOYSA-N
MW404.79 g/mol
LogP5.11
Rot. Bonds2

About 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane

6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane (PubChem CID 143744530) has the molecular formula C18H17ClF4N2O2 and a molecular weight of 404.79 g/mol. Its IUPAC name is 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane.

Molecular Properties

Compound Name6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane
PubChem CID143744530
Molecular FormulaC18H17ClF4N2O2
Molecular Weight404.79 g/mol
Exact Mass404.09
IUPAC Name6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane
SMILESCC.O=C1Nc2ccc(Cl)cc2C(O)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C16H11ClF4N2O2.C2H6/c17-10-3-6-13-12(7-10)16(25,9-1-4-11(18)5-2-9)23(14(24)22-13)8-15(19,20)21;1-2/h1-7,25H,8H2,(H,22,24);1-2H3
InChIKeyLAMADGKRDKLXBE-UHFFFAOYSA-N
XLogP5.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.79
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane with MolForge

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Related Compounds

6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11853810
4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854070
4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 162585614
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine
CID 171536175
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
6-chloro-4-cyclopropyl-4-ethyl-3-(2-fluoroethyl)-1H-quinazolin-2-one
CID 11856980
5-chloro-3-(2-chloro-4-fluorophenyl)-3-hydroxy-1H-indol-2-one
CID 18753035
6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one
CID 25184279
(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 139255434
(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 59914970
4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one
CID 59346603

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane?
The IUPAC name of 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane (CID 143744530) is 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane.
What is the SMILES notation for 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane?
The canonical SMILES for 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane is CC.O=C1Nc2ccc(Cl)cc2C(O)(c2ccc(F)cc2)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane?
The InChIKey is LAMADGKRDKLXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N2O2.C2H6/c17-10-3-6-13-12(7-10)16(25,9-1-4-11(18)5-2-9)23(14(24)22-13)8-15(19,20)21;1-2/h1-7,25H,8H2,(H,22,24);1-2H3.
What are the key properties of 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane?
6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane has a molecular weight of 404.79 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane is sourced from PubChem (CID 143744530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).