4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C26H25BrN2O6 — CID 126322624

IUPAC4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C26H25BrN2O6/c1-3-12-34-23-11-9-20(14-24(23)33-2)25(30)29-28-15-18-6-10-22(21(27)13-18)35-16-17-4-7-19(8-5-17)26(31)32/h4-11,13-15H,3,12,16H2,1-2H3,(H,29,30)(H,31,32)/b28-15+
InChIKeyXXUCHXPFOOVYRK-RWPZCVJISA-N
MW541.40 g/mol
LogP5.29
Rot. Bonds11

About 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126322624) has the molecular formula C26H25BrN2O6 and a molecular weight of 541.40 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126322624
Molecular FormulaC26H25BrN2O6
Molecular Weight541.40 g/mol
Exact Mass540.09
IUPAC Name4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C26H25BrN2O6/c1-3-12-34-23-11-9-20(14-24(23)33-2)25(30)29-28-15-18-6-10-22(21(27)13-18)35-16-17-4-7-19(8-5-17)26(31)32/h4-11,13-15H,3,12,16H2,1-2H3,(H,29,30)(H,31,32)/b28-15+
InChIKeyXXUCHXPFOOVYRK-RWPZCVJISA-N
XLogP5.29
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 55.29
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

4-[[2-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126331066
4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126307230
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320468
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126319422
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326035
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126318762
4-[[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126323080
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126325017
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126329551
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126322624) is 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1OC.
What is the InChIKey of 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is XXUCHXPFOOVYRK-RWPZCVJISA-N. The full InChI is InChI=1S/C26H25BrN2O6/c1-3-12-34-23-11-9-20(14-24(23)33-2)25(30)29-28-15-18-6-10-22(21(27)13-18)35-16-17-4-7-19(8-5-17)26(31)32/h4-11,13-15H,3,12,16H2,1-2H3,(H,29,30)(H,31,32)/b28-15+.
What are the key properties of 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 541.40 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126322624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).