diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate

C20H20Cl2N2O9 — CID 135538558

IUPACdiethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=C/N=C/C(C(=O)OCC)=C(\O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C20H20Cl2N2O9/c1-4-31-18(26)12(9-23-10-13(19(27)32-5-2)20(28)33-6-3)17(25)11-7-16(24(29)30)15(22)8-14(11)21/h7-10,25H,4-6H2,1-3H3/b17-12+,23-9+
InChIKeyWOOLSJNCEXVPBR-MFMZJYEMSA-N
MW503.29 g/mol
LogP3.81
Rot. Bonds10

About diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate

diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate (PubChem CID 135538558) has the molecular formula C20H20Cl2N2O9 and a molecular weight of 503.29 g/mol. Its IUPAC name is diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
PubChem CID135538558
Molecular FormulaC20H20Cl2N2O9
Molecular Weight503.29 g/mol
Exact Mass502.05
IUPAC Namediethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=C/N=C/C(C(=O)OCC)=C(\O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C20H20Cl2N2O9/c1-4-31-18(26)12(9-23-10-13(19(27)32-5-2)20(28)33-6-3)17(25)11-7-16(24(29)30)15(22)8-14(11)21/h7-10,25H,4-6H2,1-3H3/b17-12+,23-9+
InChIKeyWOOLSJNCEXVPBR-MFMZJYEMSA-N
XLogP3.81
TPSA154.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate
CID 136882541
ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135802217
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
CID 159851693
ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
CID 88680250
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660
ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate
CID 135468704
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate (CID 135538558) is diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate is CCOC(=O)C(=C/N=C/C(C(=O)OCC)=C(\O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate?
The InChIKey is WOOLSJNCEXVPBR-MFMZJYEMSA-N. The full InChI is InChI=1S/C20H20Cl2N2O9/c1-4-31-18(26)12(9-23-10-13(19(27)32-5-2)20(28)33-6-3)17(25)11-7-16(24(29)30)15(22)8-14(11)21/h7-10,25H,4-6H2,1-3H3/b17-12+,23-9+.
What are the key properties of diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate?
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate has a molecular weight of 503.29 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate is sourced from PubChem (CID 135538558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).