7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

C23H25F3O4 — CID 19801187

IUPAC7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccc(C(F)(F)F)c2)=C(C)C1=O
InChIInChI=1S/C23H25F3O4/c1-13-14(2)22(30)20(15(3)21(13)29)18(10-5-4-6-11-19(27)28)16-8-7-9-17(12-16)23(24,25)26/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,27,28)
InChIKeyLXTZBCRPOMDYLY-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.63
Rot. Bonds8

About 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (PubChem CID 19801187) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
PubChem CID19801187
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccc(C(F)(F)F)c2)=C(C)C1=O
InChIInChI=1S/C23H25F3O4/c1-13-14(2)22(30)20(15(3)21(13)29)18(10-5-4-6-11-19(27)28)16-8-7-9-17(12-16)23(24,25)26/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,27,28)
InChIKeyLXTZBCRPOMDYLY-UHFFFAOYSA-N
XLogP5.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The IUPAC name of 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (CID 19801187) is 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.
What is the SMILES notation for 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The canonical SMILES for 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccc(C(F)(F)F)c2)=C(C)C1=O.
What is the InChIKey of 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The InChIKey is LXTZBCRPOMDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-13-14(2)22(30)20(15(3)21(13)29)18(10-5-4-6-11-19(27)28)16-8-7-9-17(12-16)23(24,25)26/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,27,28).
What are the key properties of 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid has a molecular weight of 422.44 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethyl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is sourced from PubChem (CID 19801187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).