6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one

C18H13F3N2O2 — CID 176892937

IUPAC6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one
SMILESCOc1ccc2ncn(/C(=C\C(F)(F)F)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C18H13F3N2O2/c1-25-13-7-8-15-14(9-13)17(24)23(11-22-15)16(10-18(19,20)21)12-5-3-2-4-6-12/h2-11H,1H3/b16-10-
InChIKeyHGHSFDYBQQZEGR-YBEGLDIGSA-N
MW346.31 g/mol
LogP3.86
Rot. Bonds3

About 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one

6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one (PubChem CID 176892937) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one
PubChem CID176892937
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one
SMILESCOc1ccc2ncn(/C(=C\C(F)(F)F)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C18H13F3N2O2/c1-25-13-7-8-15-14(9-13)17(24)23(11-22-15)16(10-18(19,20)21)12-5-3-2-4-6-12/h2-11H,1H3/b16-10-
InChIKeyHGHSFDYBQQZEGR-YBEGLDIGSA-N
XLogP3.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one
CID 166385913
5-chloro-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one
CID 176892944
3-(6-methoxy-4-oxoquinazolin-3-yl)propanoic acid
CID 117264158
6-methoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 127038187
(3-methyl-4-oxoquinazolin-6-yl) 3-methoxybenzoate
CID 119046801
sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate
CID 70579248
6-methoxy-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
CID 39820468
6-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4-one
CID 39760818
1,2,3-trimethoxy-5-[(E)-3,3,3-trifluoro-1-phenylprop-1-enyl]benzene
CID 132533219
6-methoxy-2-methyl-3-(phenylsulfanylmethyl)quinazolin-4-one
CID 21004566
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 11988626
3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-methoxyquinazolin-4-one
CID 39804596

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
The IUPAC name of 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one (CID 176892937) is 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one.
What is the SMILES notation for 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
The canonical SMILES for 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one is COc1ccc2ncn(/C(=C\C(F)(F)F)c3ccccc3)c(=O)c2c1.
What is the InChIKey of 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
The InChIKey is HGHSFDYBQQZEGR-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-13-7-8-15-14(9-13)17(24)23(11-22-15)16(10-18(19,20)21)12-5-3-2-4-6-12/h2-11H,1H3/b16-10-.
What are the key properties of 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one?
6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one has a molecular weight of 346.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]quinazolin-4-one is sourced from PubChem (CID 176892937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).