ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate

C24H24O3 — CID 91741060

IUPACethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C24H24O3/c1-2-27-23(26)24(19-15-9-10-16-20(19)25)21(17-11-5-3-6-12-17)22(24)18-13-7-4-8-14-18/h3-8,11-14,19H,2,9-10,15-16H2,1H3
InChIKeyHMIPDYFTQZXNEG-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.92
Rot. Bonds5

About ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate

ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate (PubChem CID 91741060) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
PubChem CID91741060
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Nameethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C24H24O3/c1-2-27-23(26)24(19-15-9-10-16-20(19)25)21(17-11-5-3-6-12-17)22(24)18-13-7-4-8-14-18/h3-8,11-14,19H,2,9-10,15-16H2,1H3
InChIKeyHMIPDYFTQZXNEG-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 177427395
ethyl 2-(methylamino)-1-phenylcyclohexane-1-carboxylate
CID 91750699
ethyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 10856185
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate
CID 10093310
diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate
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CID 10445323

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate (CID 91741060) is ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate is CCOC(=O)C1(C2CCCCC2=O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate?
The InChIKey is HMIPDYFTQZXNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3/c1-2-27-23(26)24(19-15-9-10-16-20(19)25)21(17-11-5-3-6-12-17)22(24)18-13-7-4-8-14-18/h3-8,11-14,19H,2,9-10,15-16H2,1H3.
What are the key properties of ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate?
ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 91741060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).