ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate

C26H24Cl2N2O4 — CID 87640977

IUPACethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
SMILESCCOC(=O)C(=O)C(C)C(=NNc1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H24Cl2N2O4/c1-3-33-26(32)25(31)17(2)24(30-29-23-14-11-20(27)15-22(23)28)19-9-12-21(13-10-19)34-16-18-7-5-4-6-8-18/h4-15,17,29H,3,16H2,1-2H3
InChIKeyJUDDVCOFTWZROU-UHFFFAOYSA-N
MW499.39 g/mol
LogP6.16
Rot. Bonds10

About ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate

ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate (PubChem CID 87640977) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
PubChem CID87640977
Molecular FormulaC26H24Cl2N2O4
Molecular Weight499.39 g/mol
Exact Mass498.11
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
SMILESCCOC(=O)C(=O)C(C)C(=NNc1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H24Cl2N2O4/c1-3-33-26(32)25(31)17(2)24(30-29-23-14-11-20(27)15-22(23)28)19-9-12-21(13-10-19)34-16-18-7-5-4-6-8-18/h4-15,17,29H,3,16H2,1-2H3
InChIKeyJUDDVCOFTWZROU-UHFFFAOYSA-N
XLogP6.16
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate (CID 87640977) is ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate is CCOC(=O)C(=O)C(C)C(=NNc1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The InChIKey is JUDDVCOFTWZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c1-3-33-26(32)25(31)17(2)24(30-29-23-14-11-20(27)15-22(23)28)19-9-12-21(13-10-19)34-16-18-7-5-4-6-8-18/h4-15,17,29H,3,16H2,1-2H3.
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate has a molecular weight of 499.39 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate is sourced from PubChem (CID 87640977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).