methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate

C23H20O3 — CID 134842283

IUPACmethyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate
SMILESC=C1C(c2ccccc2)C2CC1(C(=O)OC)C(=O)C=C2c1ccccc1
InChIInChI=1S/C23H20O3/c1-15-21(17-11-7-4-8-12-17)19-14-23(15,22(25)26-2)20(24)13-18(19)16-9-5-3-6-10-16/h3-13,19,21H,1,14H2,2H3
InChIKeyNVYUAUGGCPXLTQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.17
Rot. Bonds3

About methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate

methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate (PubChem CID 134842283) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate
PubChem CID134842283
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Namemethyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate
SMILESC=C1C(c2ccccc2)C2CC1(C(=O)OC)C(=O)C=C2c1ccccc1
InChIInChI=1S/C23H20O3/c1-15-21(17-11-7-4-8-12-17)19-14-23(15,22(25)26-2)20(24)13-18(19)16-9-5-3-6-10-16/h3-13,19,21H,1,14H2,2H3
InChIKeyNVYUAUGGCPXLTQ-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate with MolForge

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Related Compounds

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CID 95325
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate
CID 2796406
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Ethyl 5-methyl-3-oxo-1,2,3,6-tetrahydro[1,1'-biphenyl]-2-carboxylate
CID 12617807
Methyl 2-[2-(2,2-diphenylethylidene)-3-oxocyclopentyl]acetate
CID 145986623
ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5338937
Ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 3403541
Ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3592157
Ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4189741

Frequently Asked Questions

What is the IUPAC name of methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
The IUPAC name of methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate (CID 134842283) is methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate.
What is the SMILES notation for methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
The canonical SMILES for methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate is C=C1C(c2ccccc2)C2CC1(C(=O)OC)C(=O)C=C2c1ccccc1.
What is the InChIKey of methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
The InChIKey is NVYUAUGGCPXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3/c1-15-21(17-11-7-4-8-12-17)19-14-23(15,22(25)26-2)20(24)13-18(19)16-9-5-3-6-10-16/h3-13,19,21H,1,14H2,2H3.
What are the key properties of methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methylidene-2-oxo-4,6-diphenylbicyclo[3.2.1]oct-3-ene-1-carboxylate is sourced from PubChem (CID 134842283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).