[2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate

C20H20ClN3O5 — CID 17258404

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H20ClN3O5/c21-15-8-4-9-16(12-15)22-18(26)13-29-19(27)11-5-10-17(25)23-24-20(28)14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H,22,26)(H,23,25)(H,24,28)
InChIKeyOFOUDOCZEYTZPN-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.45
Rot. Bonds8

About [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate

[2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate (PubChem CID 17258404) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
PubChem CID17258404
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H20ClN3O5/c21-15-8-4-9-16(12-15)22-18(26)13-29-19(27)11-5-10-17(25)23-24-20(28)14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H,22,26)(H,23,25)(H,24,28)
InChIKeyOFOUDOCZEYTZPN-UHFFFAOYSA-N
XLogP2.45
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-(2,3-dimethylanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 17260653
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 19644750
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
2-methylpropyl 3-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259765
[2-(3-chloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2386731
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylpentanoate
CID 7848039
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 17261455
4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-N-phenylbutanamide
CID 3516495

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate (CID 17258404) is [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate is O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The InChIKey is OFOUDOCZEYTZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c21-15-8-4-9-16(12-15)22-18(26)13-29-19(27)11-5-10-17(25)23-24-20(28)14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H,22,26)(H,23,25)(H,24,28).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
[2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate has a molecular weight of 417.85 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate is sourced from PubChem (CID 17258404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).