dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate

C17H17O4Se+ — CID 15880538

IUPACdimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=Cc2ccccc2)C=C(C(=O)OC)[Se+]1C
InChIInChI=1S/C17H17O4Se/c1-20-16(18)14-10-13(9-12-7-5-4-6-8-12)11-15(22(14)3)17(19)21-2/h4-11H,1-3H3/q+1/b13-9-
InChIKeyPPISOVJWWSKRFA-LCYFTJDESA-N
MW364.28 g/mol
LogP2.49
Rot. Bonds3

About dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate

dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate (PubChem CID 15880538) has the molecular formula C17H17O4Se+ and a molecular weight of 364.28 g/mol. Its IUPAC name is dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate
PubChem CID15880538
Molecular FormulaC17H17O4Se+
Molecular Weight364.28 g/mol
Exact Mass365.03
IUPAC Namedimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=Cc2ccccc2)C=C(C(=O)OC)[Se+]1C
InChIInChI=1S/C17H17O4Se/c1-20-16(18)14-10-13(9-12-7-5-4-6-8-12)11-15(22(14)3)17(19)21-2/h4-11H,1-3H3/q+1/b13-9-
InChIKeyPPISOVJWWSKRFA-LCYFTJDESA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate
CID 164681202
methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
CID 12619210
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055
methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 164672982
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
CID 142911838
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
methyl 2-benzylidene-3-bromobutanoate
CID 174607426

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate (CID 15880538) is dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate is COC(=O)C1=CC(=Cc2ccccc2)C=C(C(=O)OC)[Se+]1C.
What is the InChIKey of dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
The InChIKey is PPISOVJWWSKRFA-LCYFTJDESA-N. The full InChI is InChI=1S/C17H17O4Se/c1-20-16(18)14-10-13(9-12-7-5-4-6-8-12)11-15(22(14)3)17(19)21-2/h4-11H,1-3H3/q+1/b13-9-.
What are the key properties of dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate has a molecular weight of 364.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-benzylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate is sourced from PubChem (CID 15880538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).