ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate

C15H19ClN2O4 — CID 4659321

IUPACethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19ClN2O4/c1-4-21-15(20)8-11(3)17-18-14(19)9-22-12-5-6-13(16)10(2)7-12/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyWRFOUPHFYPCLAU-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.47
Rot. Bonds7

About ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate

ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate (PubChem CID 4659321) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate
PubChem CID4659321
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Nameethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19ClN2O4/c1-4-21-15(20)8-11(3)17-18-14(19)9-22-12-5-6-13(16)10(2)7-12/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyWRFOUPHFYPCLAU-UHFFFAOYSA-N
XLogP2.47
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
CID 9316814
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 6178293
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 9316764
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 9316748
N-(1,3-dichloropropan-2-ylideneamino)-2-(3,4-dimethylphenoxy)acetamide
CID 46741808
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 9316720
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]acetamide
CID 9316714
2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9316726
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate?
The IUPAC name of ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate (CID 4659321) is ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate.
What is the SMILES notation for ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate?
The canonical SMILES for ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate is CCOC(=O)CC(C)=NNC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate?
The InChIKey is WRFOUPHFYPCLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-4-21-15(20)8-11(3)17-18-14(19)9-22-12-5-6-13(16)10(2)7-12/h5-7H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate?
ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate has a molecular weight of 326.78 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]butanoate is sourced from PubChem (CID 4659321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).