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

C24H24O6 — CID 11122399

IUPACdimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)c1ccc(C2=C(Cc3ccccc3)CC(C(=O)OC)(C(=O)OC)C2)cc1
InChIInChI=1S/C24H24O6/c1-28-21(25)18-11-9-17(10-12-18)20-15-24(22(26)29-2,23(27)30-3)14-19(20)13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3
InChIKeyGPCNZPKZZITYSX-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.60
Rot. Bonds6

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

dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 11122399) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID11122399
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Namedimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)c1ccc(C2=C(Cc3ccccc3)CC(C(=O)OC)(C(=O)OC)C2)cc1
InChIInChI=1S/C24H24O6/c1-28-21(25)18-11-9-17(10-12-18)20-15-24(22(26)29-2,23(27)30-3)14-19(20)13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3
InChIKeyGPCNZPKZZITYSX-UHFFFAOYSA-N
XLogP3.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (CID 11122399) is dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is COC(=O)c1ccc(C2=C(Cc3ccccc3)CC(C(=O)OC)(C(=O)OC)C2)cc1.
What is the InChIKey of dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is GPCNZPKZZITYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-28-21(25)18-11-9-17(10-12-18)20-15-24(22(26)29-2,23(27)30-3)14-19(20)13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3.
What are the key properties of dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11122399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).