(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C14H12ClF3N2O — CID 5327770

IUPAC(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1
InChIInChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1
InChIKeyUXDWYQAXEGVSPS-GFUIURDCSA-N
MW316.71 g/mol
LogP4.20
Rot. Bonds2

About (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 5327770) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID5327770
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1
InChIInChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1
InChIKeyUXDWYQAXEGVSPS-GFUIURDCSA-N
XLogP4.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one with MolForge

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Related Compounds

Dpc 961
CID 474120
Dpc 963
CID 474121
Dpc-082
CID 6451134
6-Chloro-4-cyclopropyl-4-(2-phenylethynyl)-1,3-dihydroquinazolin-2-one
CID 455475
6-Chloro-4-cyclopropyl-4-[2-(2-nitrophenyl)ethynyl]-1,3-dihydroquinazolin-2-one
CID 455476
4-(Cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 474058
6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477003
4-But-1-ynyl-6-chloro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 477004
6-Chloro-4-(3-methylbut-1-yn-1-yl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477005
6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477006
5-Chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 478282
4-(2-Cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 478285

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 5327770) is (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is O=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1.
What is the InChIKey of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is UXDWYQAXEGVSPS-GFUIURDCSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 316.71 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 5327770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).