[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate

C21H21ClN2O5 — CID 19644750

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
SMILESCC(OC(=O)CCCC(=O)NNC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O5/c1-14(20(27)16-9-5-10-17(22)13-16)29-19(26)12-6-11-18(25)23-24-21(28)15-7-3-2-4-8-15/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,25)(H,24,28)
InChIKeyDHEVWGXQSZRQEQ-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.09
Rot. Bonds8

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate (PubChem CID 19644750) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
PubChem CID19644750
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
SMILESCC(OC(=O)CCCC(=O)NNC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O5/c1-14(20(27)16-9-5-10-17(22)13-16)29-19(26)12-6-11-18(25)23-24-21(28)15-7-3-2-4-8-15/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,25)(H,24,28)
InChIKeyDHEVWGXQSZRQEQ-UHFFFAOYSA-N
XLogP3.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.09
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-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 17258404
(1-oxo-1-phenylpropan-2-yl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 2900218
N-[3-[2-(3-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-2-phenylacetamide
CID 30043506
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
1-N',5-N'-bis(4-chlorobenzoyl)pentanedihydrazide
CID 3361883
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644711
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 27911555
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4940346
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylpentanoate
CID 7848039
N'-heptanoylbenzohydrazide
CID 4218130
N'-octanoylbenzohydrazide
CID 4227469
N'-nonanoylbenzohydrazide
CID 5163159

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate (CID 19644750) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate is CC(OC(=O)CCCC(=O)NNC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The InChIKey is DHEVWGXQSZRQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-14(20(27)16-9-5-10-17(22)13-16)29-19(26)12-6-11-18(25)23-24-21(28)15-7-3-2-4-8-15/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,25)(H,24,28).
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate has a molecular weight of 416.86 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate is sourced from PubChem (CID 19644750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).