[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate

C19H17BrClN3O5 — CID 17258492

IUPAC[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClN3O5/c20-13-7-5-12(6-8-13)19(28)24-23-17(26)11-29-18(27)10-9-16(25)22-15-4-2-1-3-14(15)21/h1-8H,9-11H2,(H,22,25)(H,23,26)(H,24,28)
InChIKeyNQDPBSDTIFEPHL-UHFFFAOYSA-N
MW482.72 g/mol
LogP2.83
Rot. Bonds7

About [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate

[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate (PubChem CID 17258492) has the molecular formula C19H17BrClN3O5 and a molecular weight of 482.72 g/mol. Its IUPAC name is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate
PubChem CID17258492
Molecular FormulaC19H17BrClN3O5
Molecular Weight482.72 g/mol
Exact Mass481.00
IUPAC Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClN3O5/c20-13-7-5-12(6-8-13)19(28)24-23-17(26)11-29-18(27)10-9-16(25)22-15-4-2-1-3-14(15)21/h1-8H,9-11H2,(H,22,25)(H,23,26)(H,24,28)
InChIKeyNQDPBSDTIFEPHL-UHFFFAOYSA-N
XLogP2.83
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 52.83
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

4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5120993
N-(2-chlorophenyl)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutanamide
CID 5229522
4-[2-(3-bromobenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 54790870
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 30109513
N-(2-chlorophenyl)-4-[2-[4-(2-ethoxyethoxy)benzoyl]hydrazinyl]-4-oxobutanamide
CID 17112771
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 4955915
4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5176598
4-(4-bromophenoxy)-N-(2-chlorophenyl)butanamide
CID 3674961
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2536174
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644736

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
The IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate (CID 17258492) is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
The canonical SMILES for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate is O=C(COC(=O)CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
The InChIKey is NQDPBSDTIFEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O5/c20-13-7-5-12(6-8-13)19(28)24-23-17(26)11-29-18(27)10-9-16(25)22-15-4-2-1-3-14(15)21/h1-8H,9-11H2,(H,22,25)(H,23,26)(H,24,28).
What are the key properties of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate has a molecular weight of 482.72 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 17258492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).