diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

C20H23FO4 — CID 102259531

IUPACdiethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C(F)=C(C)C2(c2ccccc2)C1
InChIInChI=1S/C20H23FO4/c1-4-24-17(22)19(18(23)25-5-2)11-15-16(21)13(3)20(15,12-19)14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyFPKZNFUPQKEMDO-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.70
Rot. Bonds5

About diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (PubChem CID 102259531) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
PubChem CID102259531
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Namediethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C(F)=C(C)C2(c2ccccc2)C1
InChIInChI=1S/C20H23FO4/c1-4-24-17(22)19(18(23)25-5-2)11-15-16(21)13(3)20(15,12-19)14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyFPKZNFUPQKEMDO-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
Diethyl ethylphenylmalonate
CID 66450
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Malonic acid, phenylpropyl-, diethyl ester
CID 140620

Frequently Asked Questions

What is the IUPAC name of diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The IUPAC name of diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (CID 102259531) is diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2C(F)=C(C)C2(c2ccccc2)C1.
What is the InChIKey of diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The InChIKey is FPKZNFUPQKEMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4/c1-4-24-17(22)19(18(23)25-5-2)11-15-16(21)13(3)20(15,12-19)14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3.
What are the key properties of diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is sourced from PubChem (CID 102259531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).