4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride

C28H24ClF3N2O5 — CID 171059368

IUPAC4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride
SMILESCOc1cc2c(OC)c3c(c(-c4ccc(N(C)c5cccc(C(F)(F)F)c5)nc4)c2cc1OC)COC3=O.Cl
InChIInChI=1S/C28H23F3N2O5.ClH/c1-33(17-7-5-6-16(10-17)28(29,30)31)23-9-8-15(13-32-23)24-18-11-21(35-2)22(36-3)12-19(18)26(37-4)25-20(24)14-38-27(25)34;/h5-13H,14H2,1-4H3;1H
InChIKeyWVQXYGYRVLHTBA-UHFFFAOYSA-N
MW560.96 g/mol
LogP6.81
Rot. Bonds6

About 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride

4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride (PubChem CID 171059368) has the molecular formula C28H24ClF3N2O5 and a molecular weight of 560.96 g/mol. Its IUPAC name is 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride
PubChem CID171059368
Molecular FormulaC28H24ClF3N2O5
Molecular Weight560.96 g/mol
Exact Mass560.13
IUPAC Name4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride
SMILESCOc1cc2c(OC)c3c(c(-c4ccc(N(C)c5cccc(C(F)(F)F)c5)nc4)c2cc1OC)COC3=O.Cl
InChIInChI=1S/C28H23F3N2O5.ClH/c1-33(17-7-5-6-16(10-17)28(29,30)31)23-9-8-15(13-32-23)24-18-11-21(35-2)22(36-3)12-19(18)26(37-4)25-20(24)14-38-27(25)34;/h5-13H,14H2,1-4H3;1H
InChIKeyWVQXYGYRVLHTBA-UHFFFAOYSA-N
XLogP6.81
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?
The IUPAC name of 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride (CID 171059368) is 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride.
What is the SMILES notation for 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?
The canonical SMILES for 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride is COc1cc2c(OC)c3c(c(-c4ccc(N(C)c5cccc(C(F)(F)F)c5)nc4)c2cc1OC)COC3=O.Cl.
What is the InChIKey of 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?
The InChIKey is WVQXYGYRVLHTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5.ClH/c1-33(17-7-5-6-16(10-17)28(29,30)31)23-9-8-15(13-32-23)24-18-11-21(35-2)22(36-3)12-19(18)26(37-4)25-20(24)14-38-27(25)34;/h5-13H,14H2,1-4H3;1H.
What are the key properties of 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?
4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride has a molecular weight of 560.96 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethoxy-9-[6-[N-methyl-3-(trifluoromethyl)anilino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride is sourced from PubChem (CID 171059368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).