8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C16H11F3N2O2 — CID 135513721

IUPAC8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C16H11F3N2O2/c1-23-12-4-2-3-11-13(12)20-14(21-15(11)22)9-5-7-10(8-6-9)16(17,18)19/h2-8H,1H3,(H,20,21,22)
InChIKeyPFWLEODBNCMHGH-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.62
Rot. Bonds2

About 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 135513721) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID135513721
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Name8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C16H11F3N2O2/c1-23-12-4-2-3-11-13(12)20-14(21-15(11)22)9-5-7-10(8-6-9)16(17,18)19/h2-8H,1H3,(H,20,21,22)
InChIKeyPFWLEODBNCMHGH-UHFFFAOYSA-N
XLogP3.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 135513721) is 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is COc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is PFWLEODBNCMHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c1-23-12-4-2-3-11-13(12)20-14(21-15(11)22)9-5-7-10(8-6-9)16(17,18)19/h2-8H,1H3,(H,20,21,22).
What are the key properties of 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 320.27 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135513721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).