6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one

C25H22ClF3N2O2 — CID 163399205

IUPAC6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one
SMILESC=Cc1cc2c(cc1Cl)C(C#CC1CC1)(C(F)(F)F)N(C)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C25H22ClF3N2O2/c1-4-18-13-22-20(14-21(18)26)24(25(27,28)29,12-11-16-5-6-16)30(2)23(32)31(22)15-17-7-9-19(33-3)10-8-17/h4,7-10,13-14,16H,1,5-6,15H2,2-3H3
InChIKeyZCJXRMALTUEIGQ-UHFFFAOYSA-N
MW474.91 g/mol
LogP6.23
Rot. Bonds4

About 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one

6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one (PubChem CID 163399205) has the molecular formula C25H22ClF3N2O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one
PubChem CID163399205
Molecular FormulaC25H22ClF3N2O2
Molecular Weight474.91 g/mol
Exact Mass474.13
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one
SMILESC=Cc1cc2c(cc1Cl)C(C#CC1CC1)(C(F)(F)F)N(C)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C25H22ClF3N2O2/c1-4-18-13-22-20(14-21(18)26)24(25(27,28)29,12-11-16-5-6-16)30(2)23(32)31(22)15-17-7-9-19(33-3)10-8-17/h4,7-10,13-14,16H,1,5-6,15H2,2-3H3
InChIKeyZCJXRMALTUEIGQ-UHFFFAOYSA-N
XLogP6.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.91
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one (CID 163399205) is 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one is C=Cc1cc2c(cc1Cl)C(C#CC1CC1)(C(F)(F)F)N(C)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one?
The InChIKey is ZCJXRMALTUEIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O2/c1-4-18-13-22-20(14-21(18)26)24(25(27,28)29,12-11-16-5-6-16)30(2)23(32)31(22)15-17-7-9-19(33-3)10-8-17/h4,7-10,13-14,16H,1,5-6,15H2,2-3H3.
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one?
6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one has a molecular weight of 474.91 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 163399205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).