N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide

C20H21BrN4O6 — CID 135605802

IUPACN-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1O
InChIInChI=1S/C20H21BrN4O6/c1-2-31-17-11-13(10-16(21)19(17)27)12-23-24-18(26)4-3-9-22-20(28)14-5-7-15(8-6-14)25(29)30/h5-8,10-12,27H,2-4,9H2,1H3,(H,22,28)(H,24,26)/b23-12+
InChIKeyVHIUMOQEGKSLBR-FSJBWODESA-N
MW493.31 g/mol
LogP3.12
Rot. Bonds10

About N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide

N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide (PubChem CID 135605802) has the molecular formula C20H21BrN4O6 and a molecular weight of 493.31 g/mol. Its IUPAC name is N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide
PubChem CID135605802
Molecular FormulaC20H21BrN4O6
Molecular Weight493.31 g/mol
Exact Mass492.06
IUPAC NameN-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1O
InChIInChI=1S/C20H21BrN4O6/c1-2-31-17-11-13(10-16(21)19(17)27)12-23-24-18(26)4-3-9-22-20(28)14-5-7-15(8-6-14)25(29)30/h5-8,10-12,27H,2-4,9H2,1H3,(H,22,28)(H,24,26)/b23-12+
InChIKeyVHIUMOQEGKSLBR-FSJBWODESA-N
XLogP3.12
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5000295
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130386
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 4536340
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide (CID 135605802) is N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide is CCOc1cc(/C=N/NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1O.
What is the InChIKey of N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide?
The InChIKey is VHIUMOQEGKSLBR-FSJBWODESA-N. The full InChI is InChI=1S/C20H21BrN4O6/c1-2-31-17-11-13(10-16(21)19(17)27)12-23-24-18(26)4-3-9-22-20(28)14-5-7-15(8-6-14)25(29)30/h5-8,10-12,27H,2-4,9H2,1H3,(H,22,28)(H,24,26)/b23-12+.
What are the key properties of N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide?
N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide has a molecular weight of 493.31 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide is sourced from PubChem (CID 135605802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).