methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

C18H18ClN3O5 — CID 3513981

IUPACmethyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)ccc1OCC(=O)OC
InChIInChI=1S/C18H18ClN3O5/c1-3-26-15-9-12(6-7-14(15)27-11-16(23)25-2)10-21-22-18(24)13-5-4-8-20-17(13)19/h4-10H,3,11H2,1-2H3,(H,22,24)
InChIKeyQRFPDHBOXDKNQF-UHFFFAOYSA-N
MW391.81 g/mol
LogP2.45
Rot. Bonds8

About methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 3513981) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID3513981
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Namemethyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)ccc1OCC(=O)OC
InChIInChI=1S/C18H18ClN3O5/c1-3-26-15-9-12(6-7-14(15)27-11-16(23)25-2)10-21-22-18(24)13-5-4-8-20-17(13)19/h4-10H,3,11H2,1-2H3,(H,22,24)
InChIKeyQRFPDHBOXDKNQF-UHFFFAOYSA-N
XLogP2.45
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.45
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

methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3445415
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
N-[(Z)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 9015583
2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4644187
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
2-chloro-N-[(2,4-diethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3933448
N-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 3948265
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6910148

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (CID 3513981) is methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=NNC(=O)c2cccnc2Cl)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is QRFPDHBOXDKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-3-26-15-9-12(6-7-14(15)27-11-16(23)25-2)10-21-22-18(24)13-5-4-8-20-17(13)19/h4-10H,3,11H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 391.81 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 3513981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).