dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate

C18H19FO5 — CID 164677918

IUPACdimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CCC(CC(=O)c2ccc(F)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H19FO5/c1-11-4-7-13(18(11,16(21)23-2)17(22)24-3)10-15(20)12-5-8-14(19)9-6-12/h5-6,8-9,13H,1,4,7,10H2,2-3H3
InChIKeyDTTNDIYEASKXJZ-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.70
Rot. Bonds5

About dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate

dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 164677918) has the molecular formula C18H19FO5 and a molecular weight of 334.34 g/mol. Its IUPAC name is dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID164677918
Molecular FormulaC18H19FO5
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Namedimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CCC(CC(=O)c2ccc(F)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H19FO5/c1-11-4-7-13(18(11,16(21)23-2)17(22)24-3)10-15(20)12-5-8-14(19)9-6-12/h5-6,8-9,13H,1,4,7,10H2,2-3H3
InChIKeyDTTNDIYEASKXJZ-UHFFFAOYSA-N
XLogP2.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate (CID 164677918) is dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate is C=C1CCC(CC(=O)c2ccc(F)cc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is DTTNDIYEASKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5/c1-11-4-7-13(18(11,16(21)23-2)17(22)24-3)10-15(20)12-5-8-14(19)9-6-12/h5-6,8-9,13H,1,4,7,10H2,2-3H3.
What are the key properties of dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 334.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 164677918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).