ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C28H24BrN3O5 — CID 126042597

IUPACethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H24BrN3O5/c1-3-36-26(33)17-37-27-22(29)13-18(14-25(27)35-2)16-30-32-28(34)21-15-24(19-9-5-4-6-10-19)31-23-12-8-7-11-20(21)23/h4-16H,3,17H2,1-2H3,(H,32,34)/b30-16+
InChIKeyACWRGEVPRCEANF-OKCVXOCRSA-N
MW562.42 g/mol
LogP5.38
Rot. Bonds9

About ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126042597) has the molecular formula C28H24BrN3O5 and a molecular weight of 562.42 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126042597
Molecular FormulaC28H24BrN3O5
Molecular Weight562.42 g/mol
Exact Mass561.09
IUPAC Nameethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H24BrN3O5/c1-3-36-26(33)17-37-27-22(29)13-18(14-25(27)35-2)16-30-32-28(34)21-15-24(19-9-5-4-6-10-19)31-23-12-8-7-11-20(21)23/h4-16H,3,17H2,1-2H3,(H,32,34)/b30-16+
InChIKeyACWRGEVPRCEANF-OKCVXOCRSA-N
XLogP5.38
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
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
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048224
methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126052906
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
ethyl 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578462
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126042597) is ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is ACWRGEVPRCEANF-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H24BrN3O5/c1-3-36-26(33)17-37-27-22(29)13-18(14-25(27)35-2)16-30-32-28(34)21-15-24(19-9-5-4-6-10-19)31-23-12-8-7-11-20(21)23/h4-16H,3,17H2,1-2H3,(H,32,34)/b30-16+.
What are the key properties of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 562.42 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126042597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).