(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one

C22H20ClF3N2O2 — CID 56934142

IUPAC(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCOc1ccc(CN2C(=O)N[C@](/C=C/C3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H20ClF3N2O2/c1-30-17-7-4-15(5-8-17)13-28-19-9-6-16(23)12-18(19)21(22(24,25)26,27-20(28)29)11-10-14-2-3-14/h4-12,14H,2-3,13H2,1H3,(H,27,29)/b11-10+/t21-/m0/s1
InChIKeyCZEBCAUSQKJZSO-ZJVMWOEPSA-N
MW436.86 g/mol
LogP5.80
Rot. Bonds5

About (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one

(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one (PubChem CID 56934142) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
PubChem CID56934142
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCOc1ccc(CN2C(=O)N[C@](/C=C/C3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H20ClF3N2O2/c1-30-17-7-4-15(5-8-17)13-28-19-9-6-16(23)12-18(19)21(22(24,25)26,27-20(28)29)11-10-14-2-3-14/h4-12,14H,2-3,13H2,1H3,(H,27,29)/b11-10+/t21-/m0/s1
InChIKeyCZEBCAUSQKJZSO-ZJVMWOEPSA-N
XLogP5.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
The IUPAC name of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one (CID 56934142) is (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
The canonical SMILES for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one is COc1ccc(CN2C(=O)N[C@](/C=C/C3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
The InChIKey is CZEBCAUSQKJZSO-ZJVMWOEPSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c1-30-17-7-4-15(5-8-17)13-28-19-9-6-16(23)12-18(19)21(22(24,25)26,27-20(28)29)11-10-14-2-3-14/h4-12,14H,2-3,13H2,1H3,(H,27,29)/b11-10+/t21-/m0/s1.
What are the key properties of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one has a molecular weight of 436.86 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one is sourced from PubChem (CID 56934142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).