dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate

C21H20O4 — CID 71745981

IUPACdimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C21H20O4/c1-24-19(22)21(20(23)25-2)14-17(15-9-5-3-6-10-15)13-18(21)16-11-7-4-8-12-16/h3-13,18H,14H2,1-2H3
InChIKeyPYTBUGMKNQPNIW-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.59
Rot. Bonds4

About dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate

dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 71745981) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID71745981
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Namedimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C21H20O4/c1-24-19(22)21(20(23)25-2)14-17(15-9-5-3-6-10-15)13-18(21)16-11-7-4-8-12-16/h3-13,18H,14H2,1-2H3
InChIKeyPYTBUGMKNQPNIW-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.59
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

cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl (3-phenylcyclobut-2-en-1-yl) carbonate
CID 16656104
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818
dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate
CID 154714296
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate (CID 71745981) is dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccccc2)=CC1c1ccccc1.
What is the InChIKey of dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is PYTBUGMKNQPNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-24-19(22)21(20(23)25-2)14-17(15-9-5-3-6-10-15)13-18(21)16-11-7-4-8-12-16/h3-13,18H,14H2,1-2H3.
What are the key properties of dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate?
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 71745981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).