diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate

C22H23ClN2O6 — CID 19578779

IUPACdiethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate
SMILESCCOC(=O)C(=CNNC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)OCC
InChIInChI=1S/C22H23ClN2O6/c1-3-29-21(27)19(22(28)30-4-2)13-24-25-20(26)16-7-11-18(12-8-16)31-14-15-5-9-17(23)10-6-15/h5-13,24H,3-4,14H2,1-2H3,(H,25,26)
InChIKeyUIGFBYAOCDPFGW-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.16
Rot. Bonds10

About diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate

diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate (PubChem CID 19578779) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate
PubChem CID19578779
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Namediethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate
SMILESCCOC(=O)C(=CNNC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)OCC
InChIInChI=1S/C22H23ClN2O6/c1-3-29-21(27)19(22(28)30-4-2)13-24-25-20(26)16-7-11-18(12-8-16)31-14-15-5-9-17(23)10-6-15/h5-13,24H,3-4,14H2,1-2H3,(H,25,26)
InChIKeyUIGFBYAOCDPFGW-UHFFFAOYSA-N
XLogP3.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
N'-butanoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 24536714
2-chloro-N'-[4-[(4-chlorophenoxy)methyl]benzoyl]benzohydrazide
CID 24637056
N-[3-acetamido-5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]acetamide
CID 24514086
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 27259570
4-[(4-chlorophenoxy)methyl]-N'-(3-ethylsulfanylpropanoyl)benzohydrazide
CID 55786769
4-[(4-chlorophenoxy)methyl]-N-cyclopentylbenzamide
CID 9214566
4-[(4-chlorophenoxy)methyl]-N'-(2,2-dichloro-1-methylcyclopropanecarbonyl)benzohydrazide
CID 46651058
N-[1-(4-chlorophenyl)ethylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 171131786
N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
CID 55544586
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate (CID 19578779) is diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate is CCOC(=O)C(=CNNC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate?
The InChIKey is UIGFBYAOCDPFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-3-29-21(27)19(22(28)30-4-2)13-24-25-20(26)16-7-11-18(12-8-16)31-14-15-5-9-17(23)10-6-15/h5-13,24H,3-4,14H2,1-2H3,(H,25,26).
What are the key properties of diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate?
diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate has a molecular weight of 446.89 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate is sourced from PubChem (CID 19578779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).