2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C25H23BrN2O6 — CID 126324032

IUPAC2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H23BrN2O6/c1-2-32-23-13-18(8-10-22(23)33-15-17-6-4-3-5-7-17)25(31)28-27-14-19-12-20(26)9-11-21(19)34-16-24(29)30/h3-14H,2,15-16H2,1H3,(H,28,31)(H,29,30)/b27-14+
InChIKeyWLNBKZOOGZMDGQ-MZJWZYIUSA-N
MW527.37 g/mol
LogP4.65
Rot. Bonds11

About 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126324032) has the molecular formula C25H23BrN2O6 and a molecular weight of 527.37 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126324032
Molecular FormulaC25H23BrN2O6
Molecular Weight527.37 g/mol
Exact Mass526.07
IUPAC Name2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H23BrN2O6/c1-2-32-23-13-18(8-10-22(23)33-15-17-6-4-3-5-7-17)25(31)28-27-14-19-12-20(26)9-11-21(19)34-16-24(29)30/h3-14H,2,15-16H2,1H3,(H,28,31)(H,29,30)/b27-14+
InChIKeyWLNBKZOOGZMDGQ-MZJWZYIUSA-N
XLogP4.65
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126274129
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330906
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
5-bromo-N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4080043
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126315510
N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338966
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331818
N-[(E)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126326772
3-ethoxy-4-methoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126322287
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126325115
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318158

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126324032) is 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is WLNBKZOOGZMDGQ-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H23BrN2O6/c1-2-32-23-13-18(8-10-22(23)33-15-17-6-4-3-5-7-17)25(31)28-27-14-19-12-20(26)9-11-21(19)34-16-24(29)30/h3-14H,2,15-16H2,1H3,(H,28,31)(H,29,30)/b27-14+.
What are the key properties of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 527.37 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126324032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).