(1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone

C21H18F4O3 — CID 151780857

IUPAC(1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESCOc1c(C)c(C(=O)C2C=CC=CC2(F)C(F)(F)F)c(OC)c2ccccc12
InChIInChI=1S/C21H18F4O3/c1-12-16(17(26)15-10-6-7-11-20(15,22)21(23,24)25)19(28-3)14-9-5-4-8-13(14)18(12)27-2/h4-11,15H,1-3H3
InChIKeyRUOHNNUFGWORNL-UHFFFAOYSA-N
MW394.36 g/mol
LogP5.36
Rot. Bonds4

About (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone

(1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone (PubChem CID 151780857) has the molecular formula C21H18F4O3 and a molecular weight of 394.36 g/mol. Its IUPAC name is (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

Compound Name(1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
PubChem CID151780857
Molecular FormulaC21H18F4O3
Molecular Weight394.36 g/mol
Exact Mass394.12
IUPAC Name(1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESCOc1c(C)c(C(=O)C2C=CC=CC2(F)C(F)(F)F)c(OC)c2ccccc12
InChIInChI=1S/C21H18F4O3/c1-12-16(17(26)15-10-6-7-11-20(15,22)21(23,24)25)19(28-3)14-9-5-4-8-13(14)18(12)27-2/h4-11,15H,1-3H3
InChIKeyRUOHNNUFGWORNL-UHFFFAOYSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The IUPAC name of (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone (CID 151780857) is (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone.
What is the SMILES notation for (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The canonical SMILES for (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone is COc1c(C)c(C(=O)C2C=CC=CC2(F)C(F)(F)F)c(OC)c2ccccc12.
What is the InChIKey of (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The InChIKey is RUOHNNUFGWORNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4O3/c1-12-16(17(26)15-10-6-7-11-20(15,22)21(23,24)25)19(28-3)14-9-5-4-8-13(14)18(12)27-2/h4-11,15H,1-3H3.
What are the key properties of (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
(1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 394.36 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethoxy-3-methylnaphthalen-2-yl)-[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 151780857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).