methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate

C20H18O3 — CID 102218847

IUPACmethyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1CCC(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C20H18O3/c1-23-20(22)16-12-13-17(21)19(15-10-6-3-7-11-15)18(16)14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3
InChIKeyCMWUCVOIEGSNMD-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.75
Rot. Bonds3

About methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate

methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate (PubChem CID 102218847) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
PubChem CID102218847
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Namemethyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1CCC(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C20H18O3/c1-23-20(22)16-12-13-17(21)19(15-10-6-3-7-11-15)18(16)14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3
InChIKeyCMWUCVOIEGSNMD-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate (CID 102218847) is methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate is COC(=O)C1CCC(=O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate?
The InChIKey is CMWUCVOIEGSNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-23-20(22)16-12-13-17(21)19(15-10-6-3-7-11-15)18(16)14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3.
What are the key properties of methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate?
methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102218847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).