dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate

C21H19FO4 — CID 138985165

IUPACdimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccc(F)cc2C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C21H19FO4/c1-25-19(23)21(20(24)26-2)16(9-8-14-6-4-3-5-7-14)12-15-13-17(22)10-11-18(15)21/h3-11,13,16H,12H2,1-2H3/b9-8+/t16-/m1/s1
InChIKeyPQUXQYXLOUUAPC-ROJDOSBLSA-N
MW354.38 g/mol
LogP3.30
Rot. Bonds4

About dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate

dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate (PubChem CID 138985165) has the molecular formula C21H19FO4 and a molecular weight of 354.38 g/mol. Its IUPAC name is dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate
PubChem CID138985165
Molecular FormulaC21H19FO4
Molecular Weight354.38 g/mol
Exact Mass354.13
IUPAC Namedimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccc(F)cc2C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C21H19FO4/c1-25-19(23)21(20(24)26-2)16(9-8-14-6-4-3-5-7-14)12-15-13-17(22)10-11-18(15)21/h3-11,13,16H,12H2,1-2H3/b9-8+/t16-/m1/s1
InChIKeyPQUXQYXLOUUAPC-ROJDOSBLSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.30
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

9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
methyl 9H-fluorene-9-carboxylate
CID 232396
Methyl 2,3-dihydro-1H-indene-1-carboxylate
CID 3839612
Methyl 2-oxo-1-indanecarboxylate
CID 10888732
1-Indancarboxylic acid, 5-cyclohexyl-, methyl ester, (+-)-
CID 119850
1,4,7,10,13,16-Hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate
CID 134140436
Ethyl 9H-fluorene-9-carboxylate
CID 596964
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
Ethyl spiro[cyclopropane-1,9'-fluorene]-2-carboxylate
CID 282091
9-Methyl-9H-fluorene-9-carboxylic acid
CID 3587802
2-Phenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 15055778
1-benzyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 65407003

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate (CID 138985165) is dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)c2ccc(F)cc2C[C@H]1/C=C/c1ccccc1.
What is the InChIKey of dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate?
The InChIKey is PQUXQYXLOUUAPC-ROJDOSBLSA-N. The full InChI is InChI=1S/C21H19FO4/c1-25-19(23)21(20(24)26-2)16(9-8-14-6-4-3-5-7-14)12-15-13-17(22)10-11-18(15)21/h3-11,13,16H,12H2,1-2H3/b9-8+/t16-/m1/s1.
What are the key properties of dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate?
dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-5-fluoro-2-[(E)-2-phenylethenyl]-2,3-dihydroindene-1,1-dicarboxylate is sourced from PubChem (CID 138985165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).