ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

C19H18Br2N2O5 — CID 17245455

IUPACethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C19H18Br2N2O5/c1-3-27-17(24)11-28-18-15(21)8-12(9-16(18)26-2)10-22-23-19(25)13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3,(H,23,25)/b22-10+
InChIKeyGHYQTCBYOJFPFP-LSHDLFTRSA-N
MW514.17 g/mol
LogP3.93
Rot. Bonds8

About ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 17245455) has the molecular formula C19H18Br2N2O5 and a molecular weight of 514.17 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID17245455
Molecular FormulaC19H18Br2N2O5
Molecular Weight514.17 g/mol
Exact Mass511.96
IUPAC Nameethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C19H18Br2N2O5/c1-3-27-17(24)11-28-18-15(21)8-12(9-16(18)26-2)10-22-23-19(25)13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3,(H,23,25)/b22-10+
InChIKeyGHYQTCBYOJFPFP-LSHDLFTRSA-N
XLogP3.93
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.17
LogP ≤ 53.93
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

ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 124537111
2-amino-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]benzamide
CID 110512103
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 19061100
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3915998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (CID 17245455) is ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is GHYQTCBYOJFPFP-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H18Br2N2O5/c1-3-27-17(24)11-28-18-15(21)8-12(9-16(18)26-2)10-22-23-19(25)13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3,(H,23,25)/b22-10+.
What are the key properties of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 514.17 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 17245455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).