N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

C25H21Br2FN4O3 — CID 135578931

IUPACN-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C25H21Br2FN4O3/c1-32(2)20-8-6-15(7-9-20)10-22(30-24(34)16-4-3-5-19(28)12-16)25(35)31-29-14-17-11-18(26)13-21(27)23(17)33/h3-14,33H,1-2H3,(H,30,34)(H,31,35)/b22-10-,29-14+
InChIKeyCKJUFIBTRQNKDO-PRXITALISA-N
MW604.27 g/mol
LogP5.04
Rot. Bonds7

About N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (PubChem CID 135578931) has the molecular formula C25H21Br2FN4O3 and a molecular weight of 604.27 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
PubChem CID135578931
Molecular FormulaC25H21Br2FN4O3
Molecular Weight604.27 g/mol
Exact Mass602.00
IUPAC NameN-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C25H21Br2FN4O3/c1-32(2)20-8-6-15(7-9-20)10-22(30-24(34)16-4-3-5-19(28)12-16)25(35)31-29-14-17-11-18(26)13-21(27)23(17)33/h3-14,33H,1-2H3,(H,30,34)(H,31,35)/b22-10-,29-14+
InChIKeyCKJUFIBTRQNKDO-PRXITALISA-N
XLogP5.04
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.27
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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'}

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Related Compounds

N'-(5-bromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135401367
N'1-(3,5-dibromo-2-hydroxybenzylidene)-4-(dimethylamino)benzene-1-carbohydrazide
CID 135520577
N'-(3,5-dibromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135403109
N-(4-{[2-(3-bromo-4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide
CID 135433310
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
N-(4-{[2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylpropanamide
CID 135460589
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
4-acetamido-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135559957
N-[(1Z,3E)-1-[[(E)-(5-bromo-2-hydroxy-phenyl)methyleneamino]carbamoyl]-4-phenyl-buta-1,3-dienyl]benzamide
CID 135465435
N-{1-{[2-(2-bromo-5-hydroxybenzylidene)hydrazino]carbonyl}-2-[4-(diethylamino)phenyl]vinyl}benzamide
CID 9615307
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-4-(dimethylamino)benzohydrazide
CID 135615018
5-Bromo-N'-(4-(diethylamino)benzylidene)-2-hydroxybenzohydrazide
CID 9597673

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (CID 135578931) is N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is CN(C)c1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The InChIKey is CKJUFIBTRQNKDO-PRXITALISA-N. The full InChI is InChI=1S/C25H21Br2FN4O3/c1-32(2)20-8-6-15(7-9-20)10-22(30-24(34)16-4-3-5-19(28)12-16)25(35)31-29-14-17-11-18(26)13-21(27)23(17)33/h3-14,33H,1-2H3,(H,30,34)(H,31,35)/b22-10-,29-14+.
What are the key properties of N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide has a molecular weight of 604.27 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 135578931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).