methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate

C15H14ClNO4 — CID 122218516

IUPACmethyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate
SMILESCOC(=O)C(CC#N)C(C(C)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4/c1-9(18)13(12(7-8-17)15(20)21-2)14(19)10-3-5-11(16)6-4-10/h3-6,12-13H,7H2,1-2H3
InChIKeyXVUVUOPSZPQDLP-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.43
Rot. Bonds6

About methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate

methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate (PubChem CID 122218516) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate
PubChem CID122218516
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Namemethyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate
SMILESCOC(=O)C(CC#N)C(C(C)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4/c1-9(18)13(12(7-8-17)15(20)21-2)14(19)10-3-5-11(16)6-4-10/h3-6,12-13H,7H2,1-2H3
InChIKeyXVUVUOPSZPQDLP-UHFFFAOYSA-N
XLogP2.43
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
CID 69196430
CID 69196430
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
methyl 2-(4-chlorobenzoyl)-4-oxohexanoate
CID 11219801
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
CID 26526131
(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449789
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
CID 174936390

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate?
The IUPAC name of methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate (CID 122218516) is methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate.
What is the SMILES notation for methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate?
The canonical SMILES for methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate is COC(=O)C(CC#N)C(C(C)=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate?
The InChIKey is XVUVUOPSZPQDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-9(18)13(12(7-8-17)15(20)21-2)14(19)10-3-5-11(16)6-4-10/h3-6,12-13H,7H2,1-2H3.
What are the key properties of methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate?
methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate has a molecular weight of 307.73 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate is sourced from PubChem (CID 122218516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).