ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

C18H17BrClN3O5 — CID 3425465

IUPACethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)c2cccnc2Cl)cc1OC
InChIInChI=1S/C18H17BrClN3O5/c1-3-27-15(24)10-28-16-13(19)7-11(8-14(16)26-2)9-22-23-18(25)12-5-4-6-21-17(12)20/h4-9H,3,10H2,1-2H3,(H,23,25)
InChIKeyLDQRKPWAFAFITF-UHFFFAOYSA-N
MW470.71 g/mol
LogP3.21
Rot. Bonds8

About ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 3425465) has the molecular formula C18H17BrClN3O5 and a molecular weight of 470.71 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID3425465
Molecular FormulaC18H17BrClN3O5
Molecular Weight470.71 g/mol
Exact Mass469.00
IUPAC Nameethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)c2cccnc2Cl)cc1OC
InChIInChI=1S/C18H17BrClN3O5/c1-3-27-15(24)10-28-16-13(19)7-11(8-14(16)26-2)9-22-23-18(25)12-5-4-6-21-17(12)20/h4-9H,3,10H2,1-2H3,(H,23,25)
InChIKeyLDQRKPWAFAFITF-UHFFFAOYSA-N
XLogP3.21
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3445415
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126029459
methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3513981
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 19061100
2-amino-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]benzamide
CID 110512103
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (CID 3425465) is ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NNC(=O)c2cccnc2Cl)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is LDQRKPWAFAFITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O5/c1-3-27-15(24)10-28-16-13(19)7-11(8-14(16)26-2)9-22-23-18(25)12-5-4-6-21-17(12)20/h4-9H,3,10H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 470.71 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3425465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).