methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C26H20BrN3O4 — CID 126052906

IUPACmethyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Br
InChIInChI=1S/C26H20BrN3O4/c1-33-25(31)16-34-24-12-11-17(13-21(24)27)15-28-30-26(32)20-14-23(18-7-3-2-4-8-18)29-22-10-6-5-9-19(20)22/h2-15H,16H2,1H3,(H,30,32)/b28-15+
InChIKeyKIQQZQBXNSOGQP-RWPZCVJISA-N
MW518.37 g/mol
LogP4.98
Rot. Bonds7

About methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126052906) has the molecular formula C26H20BrN3O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126052906
Molecular FormulaC26H20BrN3O4
Molecular Weight518.37 g/mol
Exact Mass517.06
IUPAC Namemethyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Br
InChIInChI=1S/C26H20BrN3O4/c1-33-25(31)16-34-24-12-11-17(13-21(24)27)15-28-30-26(32)20-14-23(18-7-3-2-4-8-18)29-22-10-6-5-9-19(20)22/h2-15H,16H2,1H3,(H,30,32)/b28-15+
InChIKeyKIQQZQBXNSOGQP-RWPZCVJISA-N
XLogP4.98
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
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-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043451
ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040566
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
2-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6009364
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 6873433
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047111
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126052906) is methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is KIQQZQBXNSOGQP-RWPZCVJISA-N. The full InChI is InChI=1S/C26H20BrN3O4/c1-33-25(31)16-34-24-12-11-17(13-21(24)27)15-28-30-26(32)20-14-23(18-7-3-2-4-8-18)29-22-10-6-5-9-19(20)22/h2-15H,16H2,1H3,(H,30,32)/b28-15+.
What are the key properties of methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 518.37 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126052906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).