6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one

C18H14F3NO5 — CID 2799160

IUPAC6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
SMILESCOc1cc2c(=O)oc(-c3cccc(C(F)(F)F)c3)nc2c(OC)c1OC
InChIInChI=1S/C18H14F3NO5/c1-24-12-8-11-13(15(26-3)14(12)25-2)22-16(27-17(11)23)9-5-4-6-10(7-9)18(19,20)21/h4-8H,1-3H3
InChIKeyZPOURYQKLMLCDV-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.90
Rot. Bonds4

About 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one

6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one (PubChem CID 2799160) has the molecular formula C18H14F3NO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
PubChem CID2799160
Molecular FormulaC18H14F3NO5
Molecular Weight381.31 g/mol
Exact Mass381.08
IUPAC Name6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
SMILESCOc1cc2c(=O)oc(-c3cccc(C(F)(F)F)c3)nc2c(OC)c1OC
InChIInChI=1S/C18H14F3NO5/c1-24-12-8-11-13(15(26-3)14(12)25-2)22-16(27-17(11)23)9-5-4-6-10(7-9)18(19,20)21/h4-8H,1-3H3
InChIKeyZPOURYQKLMLCDV-UHFFFAOYSA-N
XLogP3.90
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one (CID 2799160) is 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one is COc1cc2c(=O)oc(-c3cccc(C(F)(F)F)c3)nc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is ZPOURYQKLMLCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5/c1-24-12-8-11-13(15(26-3)14(12)25-2)22-16(27-17(11)23)9-5-4-6-10(7-9)18(19,20)21/h4-8H,1-3H3.
What are the key properties of 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 381.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 2799160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).