dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate

C25H18Cl2O4 — CID 101269157

IUPACdimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C#Cc2ccc(Cl)cc2)=C(C#Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H18Cl2O4/c1-30-23(28)25(24(29)31-2)15-19(9-3-17-5-11-21(26)12-6-17)20(16-25)10-4-18-7-13-22(27)14-8-18/h5-8,11-14H,15-16H2,1-2H3
InChIKeyCVAJYEOYAUJYPW-UHFFFAOYSA-N
MW453.32 g/mol
LogP4.82
Rot. Bonds2

About dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101269157) has the molecular formula C25H18Cl2O4 and a molecular weight of 453.32 g/mol. Its IUPAC name is dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101269157
Molecular FormulaC25H18Cl2O4
Molecular Weight453.32 g/mol
Exact Mass452.06
IUPAC Namedimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C#Cc2ccc(Cl)cc2)=C(C#Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H18Cl2O4/c1-30-23(28)25(24(29)31-2)15-19(9-3-17-5-11-21(26)12-6-17)20(16-25)10-4-18-7-13-22(27)14-8-18/h5-8,11-14H,15-16H2,1-2H3
InChIKeyCVAJYEOYAUJYPW-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435
tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate
CID 101479721
dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate
CID 177454316
methyl (2R)-2-[2-(4-chlorophenyl)ethynyl]-4-oxo-3H-chromene-2-carboxylate
CID 162778595
methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
CID 116959110
methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842803
methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 52542659
dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate
CID 138971415
methyl 4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 71158967
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153
3-(4-chlorophenyl)-1-(2,2-difluoro-1-methylcyclopropyl)prop-2-yn-1-one
CID 14695246
methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101269157) is dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C#Cc2ccc(Cl)cc2)=C(C#Cc2ccc(Cl)cc2)C1.
What is the InChIKey of dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is CVAJYEOYAUJYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2O4/c1-30-23(28)25(24(29)31-2)15-19(9-3-17-5-11-21(26)12-6-17)20(16-25)10-4-18-7-13-22(27)14-8-18/h5-8,11-14H,15-16H2,1-2H3.
What are the key properties of dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 453.32 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis[2-(4-chlorophenyl)ethynyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101269157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).