[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate

C21H21ClN2O5 — CID 19644735

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C21H21ClN2O5/c1-13-7-8-15(11-14(13)2)18(25)12-29-20(27)10-9-19(26)23-24-21(28)16-5-3-4-6-17(16)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyBRPBMOYHWQEYBS-UHFFFAOYSA-N
MW416.86 g/mol
LogP2.92
Rot. Bonds7

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate (PubChem CID 19644735) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
PubChem CID19644735
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C21H21ClN2O5/c1-13-7-8-15(11-14(13)2)18(25)12-29-20(27)10-9-19(26)23-24-21(28)16-5-3-4-6-17(16)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyBRPBMOYHWQEYBS-UHFFFAOYSA-N
XLogP2.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644736
methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 4511035
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 17260595
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2066871
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-(2-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611519
2-[(2-chlorophenyl)methoxy]-1-(3,4-dimethylphenyl)ethanone
CID 62030602
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-chlorobenzoate
CID 9067593

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate (CID 19644735) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate is Cc1ccc(C(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is BRPBMOYHWQEYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-13-7-8-15(11-14(13)2)18(25)12-29-20(27)10-9-19(26)23-24-21(28)16-5-3-4-6-17(16)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 416.86 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 19644735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).