dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate

C21H18O4 — CID 135028383

IUPACdimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C21H18O4/c1-24-19(22)21(20(23)25-2)14-18(21)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,18H,14H2,1-2H3
InChIKeyHOJPEVGDPUGUGB-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.91
Rot. Bonds3

About dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate (PubChem CID 135028383) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
PubChem CID135028383
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namedimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C21H18O4/c1-24-19(22)21(20(23)25-2)14-18(21)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,18H,14H2,1-2H3
InChIKeyHOJPEVGDPUGUGB-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.91
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

cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 102368841
dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028571
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
dimethyl 2-(2-ethenylphenyl)cyclopropane-1,1-dicarboxylate
CID 135073558
dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate
CID 139257298
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 23038910
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate (CID 135028383) is dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1ccccc1C#Cc1ccccc1.
What is the InChIKey of dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is HOJPEVGDPUGUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-24-19(22)21(20(23)25-2)14-18(21)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,18H,14H2,1-2H3.
What are the key properties of dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135028383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).