ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate

C16H17ClO4 — CID 23631347

IUPACethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)c2ccccc2Cl)CCCC1=O
InChIInChI=1S/C16H17ClO4/c1-2-21-15(20)16(9-5-8-14(16)19)10-13(18)11-6-3-4-7-12(11)17/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyOBXFCIGBXRWTGW-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.22
Rot. Bonds5

About ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 23631347) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
PubChem CID23631347
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Nameethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)c2ccccc2Cl)CCCC1=O
InChIInChI=1S/C16H17ClO4/c1-2-21-15(20)16(9-5-8-14(16)19)10-13(18)11-6-3-4-7-12(11)17/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyOBXFCIGBXRWTGW-UHFFFAOYSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.22
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

ethyl 2-oxo-1-(2-oxo-2-pyridin-4-ylethyl)cyclopentane-1-carboxylate
CID 23631348
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ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate (CID 23631347) is ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(CC(=O)c2ccccc2Cl)CCCC1=O.
What is the InChIKey of ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is OBXFCIGBXRWTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-2-21-15(20)16(9-5-8-14(16)19)10-13(18)11-6-3-4-7-12(11)17/h3-4,6-7H,2,5,8-10H2,1H3.
What are the key properties of ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 308.76 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 23631347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).