ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

C20H20ClFN2O5 — CID 126242616

IUPACethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20ClFN2O5/c1-3-28-19(26)12-29-20-16(21)8-14(9-17(20)27-2)11-23-24-18(25)10-13-4-6-15(22)7-5-13/h4-9,11H,3,10,12H2,1-2H3,(H,24,25)/b23-11+
InChIKeyGAYWWORWMKCGMJ-FOKLQQMPSA-N
MW422.84 g/mol
LogP3.12
Rot. Bonds9

About ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126242616) has the molecular formula C20H20ClFN2O5 and a molecular weight of 422.84 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID126242616
Molecular FormulaC20H20ClFN2O5
Molecular Weight422.84 g/mol
Exact Mass422.10
IUPAC Nameethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20ClFN2O5/c1-3-28-19(26)12-29-20-16(21)8-14(9-17(20)27-2)11-23-24-18(25)10-13-4-6-15(22)7-5-13/h4-9,11H,3,10,12H2,1-2H3,(H,24,25)/b23-11+
InChIKeyGAYWWORWMKCGMJ-FOKLQQMPSA-N
XLogP3.12
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.12
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

methyl 2-[2-chloro-4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126365946
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19061289
N-[(Z)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 94829844
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 19061100
2-(4-bromophenyl)-N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19061551
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126247020
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 110515767
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251707
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (CID 126242616) is ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is GAYWWORWMKCGMJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H20ClFN2O5/c1-3-28-19(26)12-29-20-16(21)8-14(9-17(20)27-2)11-23-24-18(25)10-13-4-6-15(22)7-5-13/h4-9,11H,3,10,12H2,1-2H3,(H,24,25)/b23-11+.
What are the key properties of ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 422.84 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126242616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).