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

C25H18F3NO4 — CID 165394228

IUPAC6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cc(C)nc5c(C(F)(F)F)cccc45)c2cc1OC)C(=O)OC3
InChIInChI=1S/C25H18F3NO4/c1-12-7-17(15-5-4-6-18(23(15)29-12)25(26,27)28)22-16-10-20(32-3)19(31-2)9-13(16)8-14-11-33-24(30)21(14)22/h4-10H,11H2,1-3H3
InChIKeyCWMWZBFZZRJVNO-UHFFFAOYSA-N
MW453.42 g/mol
LogP6.07
Rot. Bonds3

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

6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394228) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394228
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cc(C)nc5c(C(F)(F)F)cccc45)c2cc1OC)C(=O)OC3
InChIInChI=1S/C25H18F3NO4/c1-12-7-17(15-5-4-6-18(23(15)29-12)25(26,27)28)22-16-10-20(32-3)19(31-2)9-13(16)8-14-11-33-24(30)21(14)22/h4-10H,11H2,1-3H3
InChIKeyCWMWZBFZZRJVNO-UHFFFAOYSA-N
XLogP6.07
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 56.07
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-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one (CID 165394228) is 6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cc(C)nc5c(C(F)(F)F)cccc45)c2cc1OC)C(=O)OC3.
What is the InChIKey of 6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is CWMWZBFZZRJVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-12-7-17(15-5-4-6-18(23(15)29-12)25(26,27)28)22-16-10-20(32-3)19(31-2)9-13(16)8-14-11-33-24(30)21(14)22/h4-10H,11H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 453.42 g/mol, XLogP of 6.07, 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-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).