ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C17H14Cl3N3O4 — CID 3925108

IUPACethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=NNC(=O)c2cccnc2Cl)cc1Cl
InChIInChI=1S/C17H14Cl3N3O4/c1-2-26-14(24)9-27-15-12(18)6-10(7-13(15)19)8-22-23-17(25)11-4-3-5-21-16(11)20/h3-8H,2,9H2,1H3,(H,23,25)
InChIKeyVDNKUIBRNWOXDV-UHFFFAOYSA-N
MW430.68 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3925108) has the molecular formula C17H14Cl3N3O4 and a molecular weight of 430.68 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3925108
Molecular FormulaC17H14Cl3N3O4
Molecular Weight430.68 g/mol
Exact Mass429.00
IUPAC Nameethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=NNC(=O)c2cccnc2Cl)cc1Cl
InChIInChI=1S/C17H14Cl3N3O4/c1-2-26-14(24)9-27-15-12(18)6-10(7-13(15)19)8-22-23-17(25)11-4-3-5-21-16(11)20/h3-8H,2,9H2,1H3,(H,23,25)
InChIKeyVDNKUIBRNWOXDV-UHFFFAOYSA-N
XLogP3.75
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
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-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3912707
2-chloro-N-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3515448
methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3445415
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
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-ethoxyphenoxy]acetate
CID 17245502
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
2-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-3-carboxamide
CID 3992862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 3925108) is ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=NNC(=O)c2cccnc2Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VDNKUIBRNWOXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O4/c1-2-26-14(24)9-27-15-12(18)6-10(7-13(15)19)8-22-23-17(25)11-4-3-5-21-16(11)20/h3-8H,2,9H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 430.68 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3925108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).