2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione

C19H13F3O4 — CID 132607808

IUPAC2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
SMILESCOc1ccc(C2=C(C(F)(F)F)C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H13F3O4/c1-25-13-8-7-10(9-14(13)26-2)15-16(19(20,21)22)18(24)12-6-4-3-5-11(12)17(15)23/h3-9H,1-2H3
InChIKeyZRFHKKYBJXBBBO-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.10
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione

2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione (PubChem CID 132607808) has the molecular formula C19H13F3O4 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
PubChem CID132607808
Molecular FormulaC19H13F3O4
Molecular Weight362.30 g/mol
Exact Mass362.08
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
SMILESCOc1ccc(C2=C(C(F)(F)F)C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H13F3O4/c1-25-13-8-7-10(9-14(13)26-2)15-16(19(20,21)22)18(24)12-6-4-3-5-11(12)17(15)23/h3-9H,1-2H3
InChIKeyZRFHKKYBJXBBBO-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione (CID 132607808) is 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione is COc1ccc(C2=C(C(F)(F)F)C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione?
The InChIKey is ZRFHKKYBJXBBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O4/c1-25-13-8-7-10(9-14(13)26-2)15-16(19(20,21)22)18(24)12-6-4-3-5-11(12)17(15)23/h3-9H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione?
2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione has a molecular weight of 362.30 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione is sourced from PubChem (CID 132607808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).