6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one

C24H16F3NO4 — CID 171059416

IUPAC6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(C(F)(F)F)c5cccnc45)c2cc1OC)C(=O)OC3
InChIInChI=1S/C24H16F3NO4/c1-30-18-9-12-8-13-11-32-23(29)20(13)21(16(12)10-19(18)31-2)15-5-6-17(24(25,26)27)14-4-3-7-28-22(14)15/h3-10H,11H2,1-2H3
InChIKeyBXQRFCWREJAQDG-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.76
Rot. Bonds3

About 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one

6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059416) has the molecular formula C24H16F3NO4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one
PubChem CID171059416
Molecular FormulaC24H16F3NO4
Molecular Weight439.39 g/mol
Exact Mass439.10
IUPAC Name6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(C(F)(F)F)c5cccnc45)c2cc1OC)C(=O)OC3
InChIInChI=1S/C24H16F3NO4/c1-30-18-9-12-8-13-11-32-23(29)20(13)21(16(12)10-19(18)31-2)15-5-6-17(24(25,26)27)14-4-3-7-28-22(14)15/h3-10H,11H2,1-2H3
InChIKeyBXQRFCWREJAQDG-UHFFFAOYSA-N
XLogP5.76
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one (CID 171059416) is 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc(C(F)(F)F)c5cccnc45)c2cc1OC)C(=O)OC3.
What is the InChIKey of 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is BXQRFCWREJAQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4/c1-30-18-9-12-8-13-11-32-23(29)20(13)21(16(12)10-19(18)31-2)15-5-6-17(24(25,26)27)14-4-3-7-28-22(14)15/h3-10H,11H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 439.39 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[5-(trifluoromethyl)quinolin-8-yl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).