3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C25H22BrN3O7 — CID 126378037

IUPAC3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H22BrN3O7/c1-2-35-22-12-17(14-27-28-23(30)13-18-7-3-4-9-21(18)29(33)34)11-20(26)24(22)36-15-16-6-5-8-19(10-16)25(31)32/h3-12,14H,2,13,15H2,1H3,(H,28,30)(H,31,32)/b27-14+
InChIKeySJROZVMFJJNHNM-MZJWZYIUSA-N
MW556.37 g/mol
LogP4.73
Rot. Bonds11

About 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126378037) has the molecular formula C25H22BrN3O7 and a molecular weight of 556.37 g/mol. Its IUPAC name is 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126378037
Molecular FormulaC25H22BrN3O7
Molecular Weight556.37 g/mol
Exact Mass555.06
IUPAC Name3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H22BrN3O7/c1-2-35-22-12-17(14-27-28-23(30)13-18-7-3-4-9-21(18)29(33)34)11-20(26)24(22)36-15-16-6-5-8-19(10-16)25(31)32/h3-12,14H,2,13,15H2,1H3,(H,28,30)(H,31,32)/b27-14+
InChIKeySJROZVMFJJNHNM-MZJWZYIUSA-N
XLogP4.73
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.37
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370960
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 98050578
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3466078
2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389668

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126378037) is 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is SJROZVMFJJNHNM-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H22BrN3O7/c1-2-35-22-12-17(14-27-28-23(30)13-18-7-3-4-9-21(18)29(33)34)11-20(26)24(22)36-15-16-6-5-8-19(10-16)25(31)32/h3-12,14H,2,13,15H2,1H3,(H,28,30)(H,31,32)/b27-14+.
What are the key properties of 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 556.37 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126378037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).