N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

C25H21BrFN5O5 — CID 135578936

IUPACN-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C25H21BrFN5O5/c1-31(2)19-8-6-15(7-9-19)10-22(29-24(34)16-4-3-5-18(27)11-16)25(35)30-28-14-17-12-20(32(36)37)13-21(26)23(17)33/h3-14,33H,1-2H3,(H,29,34)(H,30,35)/b22-10-,28-14+
InChIKeyXPMBSGWABJXFLG-GPVHSLMSSA-N
MW570.38 g/mol
LogP4.19
Rot. Bonds8

About N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (PubChem CID 135578936) has the molecular formula C25H21BrFN5O5 and a molecular weight of 570.38 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
PubChem CID135578936
Molecular FormulaC25H21BrFN5O5
Molecular Weight570.38 g/mol
Exact Mass569.07
IUPAC NameN-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C25H21BrFN5O5/c1-31(2)19-8-6-15(7-9-19)10-22(29-24(34)16-4-3-5-18(27)11-16)25(35)30-28-14-17-12-20(32(36)37)13-21(26)23(17)33/h3-14,33H,1-2H3,(H,29,34)(H,30,35)/b22-10-,28-14+
InChIKeyXPMBSGWABJXFLG-GPVHSLMSSA-N
XLogP4.19
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.38
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (CID 135578936) is N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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([N+](=O)[O-])cc(Br)c2O)cc1.
What is the InChIKey of N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The InChIKey is XPMBSGWABJXFLG-GPVHSLMSSA-N. The full InChI is InChI=1S/C25H21BrFN5O5/c1-31(2)19-8-6-15(7-9-19)10-22(29-24(34)16-4-3-5-18(27)11-16)25(35)30-28-14-17-12-20(32(36)37)13-21(26)23(17)33/h3-14,33H,1-2H3,(H,29,34)(H,30,35)/b22-10-,28-14+.
What are the key properties of N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide has a molecular weight of 570.38 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 135578936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).