ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate

C21H18ClNO4 — CID 44614627

IUPACethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(C#N)C(CC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4/c1-2-27-21(26)18(13-23)17(12-19(24)14-6-4-3-5-7-14)20(25)15-8-10-16(22)11-9-15/h3-11,17-18H,2,12H2,1H3
InChIKeyDLPCJMLEIRAJHD-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.11
Rot. Bonds8

About ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate

ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate (PubChem CID 44614627) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
PubChem CID44614627
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Nameethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(C#N)C(CC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4/c1-2-27-21(26)18(13-23)17(12-19(24)14-6-4-3-5-7-14)20(25)15-8-10-16(22)11-9-15/h3-11,17-18H,2,12H2,1H3
InChIKeyDLPCJMLEIRAJHD-UHFFFAOYSA-N
XLogP4.11
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
CID 44614628
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
CID 158712689
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
ethyl 2-cyano-3-phenylpentanoate
CID 519797
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
CID 134899560

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate (CID 44614627) is ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate is CCOC(=O)C(C#N)C(CC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate?
The InChIKey is DLPCJMLEIRAJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-2-27-21(26)18(13-23)17(12-19(24)14-6-4-3-5-7-14)20(25)15-8-10-16(22)11-9-15/h3-11,17-18H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate?
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate has a molecular weight of 383.83 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 44614627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).