[2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C28H18F6O4 — CID 138858419

IUPAC[2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3cccc(C(F)(F)F)c3)c(OC)ccc2c1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H18F6O4/c1-37-21-11-9-20-19(23(21)25(35)15-5-3-7-17(13-15)27(29,30)31)10-12-22(38-2)24(20)26(36)16-6-4-8-18(14-16)28(32,33)34/h3-14H,1-2H3
InChIKeyVQJWPWFTQLOGQK-UHFFFAOYSA-N
MW532.44 g/mol
LogP7.36
Rot. Bonds6

About [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 138858419) has the molecular formula C28H18F6O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID138858419
Molecular FormulaC28H18F6O4
Molecular Weight532.44 g/mol
Exact Mass532.11
IUPAC Name[2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3cccc(C(F)(F)F)c3)c(OC)ccc2c1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H18F6O4/c1-37-21-11-9-20-19(23(21)25(35)15-5-3-7-17(13-15)27(29,30)31)10-12-22(38-2)24(20)26(36)16-6-4-8-18(14-16)28(32,33)34/h3-14H,1-2H3
InChIKeyVQJWPWFTQLOGQK-UHFFFAOYSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 138858419) is [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone is COc1ccc2c(C(=O)c3cccc(C(F)(F)F)c3)c(OC)ccc2c1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VQJWPWFTQLOGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6O4/c1-37-21-11-9-20-19(23(21)25(35)15-5-3-7-17(13-15)27(29,30)31)10-12-22(38-2)24(20)26(36)16-6-4-8-18(14-16)28(32,33)34/h3-14H,1-2H3.
What are the key properties of [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 532.44 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-5-[3-(trifluoromethyl)benzoyl]naphthalen-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 138858419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).