4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one

C20H13F3N2O3 — CID 39963687

IUPAC4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2c(C)c(Oc3nc(C(F)(F)F)nc4ccccc34)ccc12
InChIInChI=1S/C20H13F3N2O3/c1-10-9-16(26)28-17-11(2)15(8-7-12(10)17)27-18-13-5-3-4-6-14(13)24-19(25-18)20(21,22)23/h3-9H,1-2H3
InChIKeyLXFOHPDHHQYAIC-UHFFFAOYSA-N
MW386.33 g/mol
LogP5.16
Rot. Bonds2

About 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one

4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one (PubChem CID 39963687) has the molecular formula C20H13F3N2O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one
PubChem CID39963687
Molecular FormulaC20H13F3N2O3
Molecular Weight386.33 g/mol
Exact Mass386.09
IUPAC Name4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2c(C)c(Oc3nc(C(F)(F)F)nc4ccccc34)ccc12
InChIInChI=1S/C20H13F3N2O3/c1-10-9-16(26)28-17-11(2)15(8-7-12(10)17)27-18-13-5-3-4-6-14(13)24-19(25-18)20(21,22)23/h3-9H,1-2H3
InChIKeyLXFOHPDHHQYAIC-UHFFFAOYSA-N
XLogP5.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one?
The IUPAC name of 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one (CID 39963687) is 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one.
What is the SMILES notation for 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one?
The canonical SMILES for 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one is Cc1cc(=O)oc2c(C)c(Oc3nc(C(F)(F)F)nc4ccccc34)ccc12.
What is the InChIKey of 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one?
The InChIKey is LXFOHPDHHQYAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O3/c1-10-9-16(26)28-17-11(2)15(8-7-12(10)17)27-18-13-5-3-4-6-14(13)24-19(25-18)20(21,22)23/h3-9H,1-2H3.
What are the key properties of 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one?
4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one has a molecular weight of 386.33 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-[2-(trifluoromethyl)quinazolin-4-yl]oxychromen-2-one is sourced from PubChem (CID 39963687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).