N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C26H22BrN3O2 — CID 3093072

IUPACN-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCC(=NNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C26H22BrN3O2/c1-19(22-15-9-16-23(27)18-22)29-30-26(32)24(17-8-12-20-10-4-2-5-11-20)28-25(31)21-13-6-3-7-14-21/h2-18H,1H3,(H,28,31)(H,30,32)
InChIKeyOQYPEHNIZJETOD-UHFFFAOYSA-N
MW488.39 g/mol
LogP5.32
Rot. Bonds7

About N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 3093072) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
PubChem CID3093072
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC NameN-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCC(=NNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C26H22BrN3O2/c1-19(22-15-9-16-23(27)18-22)29-30-26(32)24(17-8-12-20-10-4-2-5-11-20)28-25(31)21-13-6-3-7-14-21/h2-18H,1H3,(H,28,31)(H,30,32)
InChIKeyOQYPEHNIZJETOD-UHFFFAOYSA-N
XLogP5.32
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 129440332
(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
CID 40795952
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4006375
4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 6352024
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 5342136
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 2270660
N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 135822072
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659
N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 137206929
4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide
CID 3459016

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 3093072) is N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is CC(=NNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is OQYPEHNIZJETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c1-19(22-15-9-16-23(27)18-22)29-30-26(32)24(17-8-12-20-10-4-2-5-11-20)28-25(31)21-13-6-3-7-14-21/h2-18H,1H3,(H,28,31)(H,30,32).
What are the key properties of N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 488.39 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 3093072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).