diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate

C22H34ClNO5Si — CID 139604275

IUPACdiethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(Cl)c1CCO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H34ClNO5Si/c1-8-27-20(25)17(21(26)28-9-2)15-24-19-12-10-11-18(23)16(19)13-14-29-30(6,7)22(3,4)5/h10-12,15,24H,8-9,13-14H2,1-7H3
InChIKeyCXZGKZAVTOZSDT-UHFFFAOYSA-N
MW456.06 g/mol
LogP5.33
Rot. Bonds10

About diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate

diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate (PubChem CID 139604275) has the molecular formula C22H34ClNO5Si and a molecular weight of 456.06 g/mol. Its IUPAC name is diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate
PubChem CID139604275
Molecular FormulaC22H34ClNO5Si
Molecular Weight456.06 g/mol
Exact Mass455.19
IUPAC Namediethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(Cl)c1CCO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H34ClNO5Si/c1-8-27-20(25)17(21(26)28-9-2)15-24-19-12-10-11-18(23)16(19)13-14-29-30(6,7)22(3,4)5/h10-12,15,24H,8-9,13-14H2,1-7H3
InChIKeyCXZGKZAVTOZSDT-UHFFFAOYSA-N
XLogP5.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate
CID 2779387
diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
CID 165344061
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
CID 3954380
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
methyl 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorobenzoate
CID 139036162
diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
CID 2322174
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate (CID 139604275) is diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(Cl)c1CCO[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate?
The InChIKey is CXZGKZAVTOZSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO5Si/c1-8-27-20(25)17(21(26)28-9-2)15-24-19-12-10-11-18(23)16(19)13-14-29-30(6,7)22(3,4)5/h10-12,15,24H,8-9,13-14H2,1-7H3.
What are the key properties of diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate?
diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate has a molecular weight of 456.06 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate is sourced from PubChem (CID 139604275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).