ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C20H21ClN2O5 — CID 19061100

IUPACethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C20H21ClN2O5/c1-4-27-18(24)12-28-19-16(21)9-14(10-17(19)26-3)11-22-23-20(25)15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3,(H,23,25)/b22-11+
InChIKeyNUKVHKWYIUGXRJ-SSDVNMTOSA-N
MW404.85 g/mol
LogP3.36
Rot. Bonds8

About ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 19061100) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID19061100
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Nameethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C20H21ClN2O5/c1-4-27-18(24)12-28-19-16(21)9-14(10-17(19)26-3)11-22-23-20(25)15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3,(H,23,25)/b22-11+
InChIKeyNUKVHKWYIUGXRJ-SSDVNMTOSA-N
XLogP3.36
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.36
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-methoxyphenoxy]acetate
CID 17245455
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 3508725
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126242616
2-amino-N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]benzamide
CID 110512074
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylbenzamide
CID 135720024
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 19061100) is ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccccc2C)cc1OC.
What is the InChIKey of ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is NUKVHKWYIUGXRJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-4-27-18(24)12-28-19-16(21)9-14(10-17(19)26-3)11-22-23-20(25)15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3,(H,23,25)/b22-11+.
What are the key properties of ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 404.85 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19061100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).