9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran

C25H17F3O3 — CID 155754001

IUPAC9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran
SMILESCOc1cc2oc3c(-c4ccc(C(F)(F)F)cc4)cc4ccccc4c3c2cc1OC
InChIInChI=1S/C25H17F3O3/c1-29-21-12-19-20(13-22(21)30-2)31-24-18(11-15-5-3-4-6-17(15)23(19)24)14-7-9-16(10-8-14)25(26,27)28/h3-13H,1-2H3
InChIKeyLIYWIGBLCAPBFB-UHFFFAOYSA-N
MW422.40 g/mol
LogP7.44
Rot. Bonds3

About 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran

9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran (PubChem CID 155754001) has the molecular formula C25H17F3O3 and a molecular weight of 422.40 g/mol. Its IUPAC name is 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran
PubChem CID155754001
Molecular FormulaC25H17F3O3
Molecular Weight422.40 g/mol
Exact Mass422.11
IUPAC Name9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran
SMILESCOc1cc2oc3c(-c4ccc(C(F)(F)F)cc4)cc4ccccc4c3c2cc1OC
InChIInChI=1S/C25H17F3O3/c1-29-21-12-19-20(13-22(21)30-2)31-24-18(11-15-5-3-4-6-17(15)23(19)24)14-7-9-16(10-8-14)25(26,27)28/h3-13H,1-2H3
InChIKeyLIYWIGBLCAPBFB-UHFFFAOYSA-N
XLogP7.44
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran (CID 155754001) is 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran is COc1cc2oc3c(-c4ccc(C(F)(F)F)cc4)cc4ccccc4c3c2cc1OC.
What is the InChIKey of 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran?
The InChIKey is LIYWIGBLCAPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O3/c1-29-21-12-19-20(13-22(21)30-2)31-24-18(11-15-5-3-4-6-17(15)23(19)24)14-7-9-16(10-8-14)25(26,27)28/h3-13H,1-2H3.
What are the key properties of 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran?
9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran has a molecular weight of 422.40 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 155754001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).