ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate

C21H21Cl2N3O5 — CID 4017815

IUPACethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C21H21Cl2N3O5/c1-3-30-21(29)13(2)31-15-9-7-14(8-10-15)12-24-26-19(28)11-18(27)25-17-6-4-5-16(22)20(17)23/h4-10,12-13H,3,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyXFGNGBSCYRLJDL-UHFFFAOYSA-N
MW466.32 g/mol
LogP3.80
Rot. Bonds9

About ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate

ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 4017815) has the molecular formula C21H21Cl2N3O5 and a molecular weight of 466.32 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate
PubChem CID4017815
Molecular FormulaC21H21Cl2N3O5
Molecular Weight466.32 g/mol
Exact Mass465.09
IUPAC Nameethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C21H21Cl2N3O5/c1-3-30-21(29)13(2)31-15-9-7-14(8-10-15)12-24-26-19(28)11-18(27)25-17-6-4-5-16(22)20(17)23/h4-10,12-13H,3,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyXFGNGBSCYRLJDL-UHFFFAOYSA-N
XLogP3.80
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5014358
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821
ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 3308394
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]propanediamide
CID 5022828
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4995600
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 3379580
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5138659
N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4666995
N-(2,3-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
N-(2,3-dichlorophenyl)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxamide
CID 92652543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate (CID 4017815) is ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The InChIKey is XFGNGBSCYRLJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5/c1-3-30-21(29)13(2)31-15-9-7-14(8-10-15)12-24-26-19(28)11-18(27)25-17-6-4-5-16(22)20(17)23/h4-10,12-13H,3,11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 466.32 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 4017815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).