dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate

C20H19F3O4 — CID 177493653

IUPACdimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C1)C(c1ccccc1)(C(F)(F)F)C=C2C
InChIInChI=1S/C20H19F3O4/c1-12-9-19(20(21,22)23,13-7-5-4-6-8-13)15-11-18(10-14(12)15,16(24)26-2)17(25)27-3/h4-9H,10-11H2,1-3H3
InChIKeyVCMJOCDZVHZCCQ-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.87
Rot. Bonds3

About dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate

dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate (PubChem CID 177493653) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate
PubChem CID177493653
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Namedimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C1)C(c1ccccc1)(C(F)(F)F)C=C2C
InChIInChI=1S/C20H19F3O4/c1-12-9-19(20(21,22)23,13-7-5-4-6-8-13)15-11-18(10-14(12)15,16(24)26-2)17(25)27-3/h4-9H,10-11H2,1-3H3
InChIKeyVCMJOCDZVHZCCQ-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.87
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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Related Compounds

dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
methyl 3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
CID 134927987
dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
CID 101396220
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177326818
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate
CID 54892948
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate (CID 177493653) is dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C1)C(c1ccccc1)(C(F)(F)F)C=C2C.
What is the InChIKey of dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate?
The InChIKey is VCMJOCDZVHZCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-12-9-19(20(21,22)23,13-7-5-4-6-8-13)15-11-18(10-14(12)15,16(24)26-2)17(25)27-3/h4-9H,10-11H2,1-3H3.
What are the key properties of dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate?
dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate has a molecular weight of 380.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 177493653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).