dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate

C27H23F3O4 — CID 139199160

IUPACdimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(-c3ccc(C)cc3)c(C(F)(F)F)c(-c3ccccc3)c2C1
InChIInChI=1S/C27H23F3O4/c1-16-9-11-17(12-10-16)20-13-19-14-26(24(31)33-2,25(32)34-3)15-21(19)22(23(20)27(28,29)30)18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3
InChIKeyWDCPLEAQJIYPRP-UHFFFAOYSA-N
MW468.47 g/mol
LogP5.78
Rot. Bonds4

About dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate

dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 139199160) has the molecular formula C27H23F3O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID139199160
Molecular FormulaC27H23F3O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Namedimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(-c3ccc(C)cc3)c(C(F)(F)F)c(-c3ccccc3)c2C1
InChIInChI=1S/C27H23F3O4/c1-16-9-11-17(12-10-16)20-13-19-14-26(24(31)33-2,25(32)34-3)15-21(19)22(23(20)27(28,29)30)18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3
InChIKeyWDCPLEAQJIYPRP-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate (CID 139199160) is dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(-c3ccc(C)cc3)c(C(F)(F)F)c(-c3ccccc3)c2C1.
What is the InChIKey of dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is WDCPLEAQJIYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O4/c1-16-9-11-17(12-10-16)20-13-19-14-26(24(31)33-2,25(32)34-3)15-21(19)22(23(20)27(28,29)30)18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3.
What are the key properties of dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate?
dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 468.47 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(4-methylphenyl)-4-phenyl-5-(trifluoromethyl)-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 139199160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).