4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide

C19H19BrClN3O4 — CID 4981485

IUPAC4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C19H19BrClN3O4/c1-12(28-16-8-7-13(21)11-15(16)20)19(27)24-23-18(26)10-9-17(25)22-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyXETKKSDGIMKXLN-UHFFFAOYSA-N
MW468.74 g/mol
LogP3.44
Rot. Bonds7

About 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide

4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide (PubChem CID 4981485) has the molecular formula C19H19BrClN3O4 and a molecular weight of 468.74 g/mol. Its IUPAC name is 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
PubChem CID4981485
Molecular FormulaC19H19BrClN3O4
Molecular Weight468.74 g/mol
Exact Mass467.02
IUPAC Name4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C19H19BrClN3O4/c1-12(28-16-8-7-13(21)11-15(16)20)19(27)24-23-18(26)10-9-17(25)22-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyXETKKSDGIMKXLN-UHFFFAOYSA-N
XLogP3.44
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-bromo-4-chlorophenoxy)propanoyl]butanehydrazide
CID 17340339
N-[4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
CID 17202540
N-[3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
CID 17187626
2-(2-bromo-4-chlorophenoxy)-N-[4-(propanoylamino)phenyl]propanamide
CID 17204918
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)propanamide
CID 43080396
N-(2-chlorophenyl)-4-[2-[2-(2,4-dichlorophenoxy)propanoyl]hydrazinyl]-4-oxobutanamide
CID 5120294
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2,4-dibromophenoxy)acetyl]propanehydrazide
CID 4981508
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 3354989
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
2-[2-[2-(2,4-dichlorophenoxy)propanoyl]hydrazinyl]-2-oxo-N-phenylacetamide
CID 17078734
4-[2-[2-(4-methoxyphenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4942937
4-[2-[2-(4-methylphenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4928607

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The IUPAC name of 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide (CID 4981485) is 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide is CC(Oc1ccc(Cl)cc1Br)C(=O)NNC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The InChIKey is XETKKSDGIMKXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4/c1-12(28-16-8-7-13(21)11-15(16)20)19(27)24-23-18(26)10-9-17(25)22-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide has a molecular weight of 468.74 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-bromo-4-chlorophenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 4981485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).