dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

C24H24O6Se — CID 178069834

IUPACdimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)c1ccc(C2=CC(C(=O)OC)(C(=O)OC)CC2C[Se]c2ccccc2)cc1
InChIInChI=1S/C24H24O6Se/c1-28-21(25)17-11-9-16(10-12-17)20-14-24(22(26)29-2,23(27)30-3)13-18(20)15-31-19-7-5-4-6-8-19/h4-12,14,18H,13,15H2,1-3H3
InChIKeySFYVYVAXNKNKGO-UHFFFAOYSA-N
MW487.41 g/mol
LogP2.66
Rot. Bonds7

About dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate

dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 178069834) has the molecular formula C24H24O6Se and a molecular weight of 487.41 g/mol. Its IUPAC name is dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID178069834
Molecular FormulaC24H24O6Se
Molecular Weight487.41 g/mol
Exact Mass488.07
IUPAC Namedimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)c1ccc(C2=CC(C(=O)OC)(C(=O)OC)CC2C[Se]c2ccccc2)cc1
InChIInChI=1S/C24H24O6Se/c1-28-21(25)17-11-9-16(10-12-17)20-14-24(22(26)29-2,23(27)30-3)13-18(20)15-31-19-7-5-4-6-8-19/h4-12,14,18H,13,15H2,1-3H3
InChIKeySFYVYVAXNKNKGO-UHFFFAOYSA-N
XLogP2.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(phenylselanylmethyl)-3-[4-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
CID 178069840
dimethyl 3-naphthalen-2-yl-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750490
dimethyl 3-(3-fluorophenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 171750478
dimethyl 3-(4-methoxyphenyl)-4-(methylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate
CID 178069832
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146201513
methyl 2-phenylazulene-6-carboxylate
CID 23257786
CID 157228504
CID 157228504
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl benzoate;hydrate
CID 141218240
dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11122399
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate (CID 178069834) is dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is COC(=O)c1ccc(C2=CC(C(=O)OC)(C(=O)OC)CC2C[Se]c2ccccc2)cc1.
What is the InChIKey of dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is SFYVYVAXNKNKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6Se/c1-28-21(25)17-11-9-16(10-12-17)20-14-24(22(26)29-2,23(27)30-3)13-18(20)15-31-19-7-5-4-6-8-19/h4-12,14,18H,13,15H2,1-3H3.
What are the key properties of dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 487.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methoxycarbonylphenyl)-4-(phenylselanylmethyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 178069834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).