6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C17H20ClF3N2O2 — CID 141091302

IUPAC6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCCCCCCC(=O)CC1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H20ClF3N2O2/c1-2-3-4-5-6-12(24)10-16(17(19,20)21)13-9-11(18)7-8-14(13)22-15(25)23-16/h7-9H,2-6,10H2,1H3,(H2,22,23,25)
InChIKeyWHBYHRSWUQYMPT-UHFFFAOYSA-N
MW376.81 g/mol
LogP5.16
Rot. Bonds7

About 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 141091302) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID141091302
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCCCCCCC(=O)CC1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H20ClF3N2O2/c1-2-3-4-5-6-12(24)10-16(17(19,20)21)13-9-11(18)7-8-14(13)22-15(25)23-16/h7-9H,2-6,10H2,1H3,(H2,22,23,25)
InChIKeyWHBYHRSWUQYMPT-UHFFFAOYSA-N
XLogP5.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.81
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 141091301
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CID 18416102
(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 15491067
7-chloro-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 139035379
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(2,4-dichlorophenyl)decane-1,3-dione
CID 43321487
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
5-(3-chlorophenyl)-5-heptylimidazolidine-2,4-dione
CID 58437036
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(5-chloro-2-methylphenyl)-1-fluoropentan-1-ol
CID 59875248
1-(6-chloro-1H-indol-3-yl)heptan-1-one
CID 114752147
1-(6-chloro-1H-indol-3-yl)octan-1-one
CID 43341995

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 141091302) is 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is CCCCCCC(=O)CC1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is WHBYHRSWUQYMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O2/c1-2-3-4-5-6-12(24)10-16(17(19,20)21)13-9-11(18)7-8-14(13)22-15(25)23-16/h7-9H,2-6,10H2,1H3,(H2,22,23,25).
What are the key properties of 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 376.81 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 141091302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).