N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C25H20BrN3O3 — CID 135465435

IUPACN-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20BrN3O3/c26-21-14-15-23(30)20(16-21)17-27-29-25(32)22(13-7-10-18-8-3-1-4-9-18)28-24(31)19-11-5-2-6-12-19/h1-17,30H,(H,28,31)(H,29,32)/b10-7+,22-13-,27-17+
InChIKeyXVRURULUPCATMB-NWHDYCPWSA-N
MW490.36 g/mol
LogP4.63
Rot. Bonds7

About N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 135465435) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
PubChem CID135465435
Molecular FormulaC25H20BrN3O3
Molecular Weight490.36 g/mol
Exact Mass489.07
IUPAC NameN-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20BrN3O3/c26-21-14-15-23(30)20(16-21)17-27-29-25(32)22(13-7-10-18-8-3-1-4-9-18)28-24(31)19-11-5-2-6-12-19/h1-17,30H,(H,28,31)(H,29,32)/b10-7+,22-13-,27-17+
InChIKeyXVRURULUPCATMB-NWHDYCPWSA-N
XLogP4.63
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 135465435) is N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is O=C(N/N=C/c1cc(Br)ccc1O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is XVRURULUPCATMB-NWHDYCPWSA-N. The full InChI is InChI=1S/C25H20BrN3O3/c26-21-14-15-23(30)20(16-21)17-27-29-25(32)22(13-7-10-18-8-3-1-4-9-18)28-24(31)19-11-5-2-6-12-19/h1-17,30H,(H,28,31)(H,29,32)/b10-7+,22-13-,27-17+.
What are the key properties of N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 490.36 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 135465435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).