ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate

C22H20ClNO4 — CID 44614628

IUPACethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
SMILESCCOC(=O)C(C#N)C(CC(=O)c1ccc(C)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO4/c1-3-28-22(27)19(13-24)18(21(26)16-8-10-17(23)11-9-16)12-20(25)15-6-4-14(2)5-7-15/h4-11,18-19H,3,12H2,1-2H3
InChIKeyVNIHPFPWYHLQBX-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.42
Rot. Bonds8

About ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate

ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate (PubChem CID 44614628) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
PubChem CID44614628
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Nameethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
SMILESCCOC(=O)C(C#N)C(CC(=O)c1ccc(C)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO4/c1-3-28-22(27)19(13-24)18(21(26)16-8-10-17(23)11-9-16)12-20(25)15-6-4-14(2)5-7-15/h4-11,18-19H,3,12H2,1-2H3
InChIKeyVNIHPFPWYHLQBX-UHFFFAOYSA-N
XLogP4.42
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
CID 44614627
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate
CID 101446724
1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403201
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate?
The IUPAC name of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate (CID 44614628) is ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate is CCOC(=O)C(C#N)C(CC(=O)c1ccc(C)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate?
The InChIKey is VNIHPFPWYHLQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-3-28-22(27)19(13-24)18(21(26)16-8-10-17(23)11-9-16)12-20(25)15-6-4-14(2)5-7-15/h4-11,18-19H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate?
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate has a molecular weight of 397.86 g/mol, XLogP of 4.42, 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-(4-methylphenyl)-5-oxopentanoate is sourced from PubChem (CID 44614628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).