ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

C23H23ClO5 — CID 5301470

IUPACethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H23ClO5/c1-4-28-21(26)18-19(23(2,3)29-22(18)27)17(14-8-6-5-7-9-14)20(25)15-10-12-16(24)13-11-15/h5-13,17-19H,4H2,1-3H3
InChIKeyAXHGEHQOHNCEHE-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.44
Rot. Bonds6

About ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 5301470) has the molecular formula C23H23ClO5 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID5301470
Molecular FormulaC23H23ClO5
Molecular Weight414.89 g/mol
Exact Mass414.12
IUPAC Nameethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H23ClO5/c1-4-28-21(26)18-19(23(2,3)29-22(18)27)17(14-8-6-5-7-9-14)20(25)15-10-12-16(24)13-11-15/h5-13,17-19H,4H2,1-3H3
InChIKeyAXHGEHQOHNCEHE-UHFFFAOYSA-N
XLogP4.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate with MolForge

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Related Compounds

ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 51506589
ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 7321978
ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 6546527
ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 98261507
methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 7087006
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
CID 69196430
CID 69196430
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 6579319
ethyl 4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 3736836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 5301470) is ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is CCOC(=O)C1C(=O)OC(C)(C)C1C(C(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is AXHGEHQOHNCEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO5/c1-4-28-21(26)18-19(23(2,3)29-22(18)27)17(14-8-6-5-7-9-14)20(25)15-10-12-16(24)13-11-15/h5-13,17-19H,4H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 5301470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).