5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one

C17H10ClF3N2O — CID 176892944

IUPAC5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2ncn1/C(=C\C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H10ClF3N2O/c18-12-7-4-8-13-15(12)16(24)23(10-22-13)14(9-17(19,20)21)11-5-2-1-3-6-11/h1-10H/b14-9-
InChIKeyPHMLJMDKRRHNFW-ZROIWOOFSA-N
MW350.73 g/mol
LogP4.50
Rot. Bonds2

About 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one

5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one (PubChem CID 176892944) has the molecular formula C17H10ClF3N2O and a molecular weight of 350.73 g/mol. Its IUPAC name is 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one
PubChem CID176892944
Molecular FormulaC17H10ClF3N2O
Molecular Weight350.73 g/mol
Exact Mass350.04
IUPAC Name5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2ncn1/C(=C\C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H10ClF3N2O/c18-12-7-4-8-13-15(12)16(24)23(10-22-13)14(9-17(19,20)21)11-5-2-1-3-6-11/h1-10H/b14-9-
InChIKeyPHMLJMDKRRHNFW-ZROIWOOFSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one (CID 176892944) is 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one is O=c1c2c(Cl)cccc2ncn1/C(=C\C(F)(F)F)c1ccccc1.
What is the InChIKey of 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
The InChIKey is PHMLJMDKRRHNFW-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H10ClF3N2O/c18-12-7-4-8-13-15(12)16(24)23(10-22-13)14(9-17(19,20)21)11-5-2-1-3-6-11/h1-10H/b14-9-.
What are the key properties of 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one has a molecular weight of 350.73 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one is sourced from PubChem (CID 176892944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).