dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate

C21H22O5 — CID 101086457

IUPACdimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC2=C1/C(=C\c1ccccc1)COC2
InChIInChI=1S/C21H22O5/c1-14-10-21(19(22)24-2,20(23)25-3)11-17-13-26-12-16(18(14)17)9-15-7-5-4-6-8-15/h4-9H,1,10-13H2,2-3H3/b16-9-
InChIKeyONJIRNTVVOPMCT-SXGWCWSVSA-N
MW354.40 g/mol
LogP3.08
Rot. Bonds3

About dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate

dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate (PubChem CID 101086457) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
PubChem CID101086457
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namedimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC2=C1/C(=C\c1ccccc1)COC2
InChIInChI=1S/C21H22O5/c1-14-10-21(19(22)24-2,20(23)25-3)11-17-13-26-12-16(18(14)17)9-15-7-5-4-6-8-15/h4-9H,1,10-13H2,2-3H3/b16-9-
InChIKeyONJIRNTVVOPMCT-SXGWCWSVSA-N
XLogP3.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The IUPAC name of dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate (CID 101086457) is dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The canonical SMILES for dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC2=C1/C(=C\c1ccccc1)COC2.
What is the InChIKey of dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
The InChIKey is ONJIRNTVVOPMCT-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-10-21(19(22)24-2,20(23)25-3)11-17-13-26-12-16(18(14)17)9-15-7-5-4-6-8-15/h4-9H,1,10-13H2,2-3H3/b16-9-.
What are the key properties of dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate?
dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate is sourced from PubChem (CID 101086457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).