diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate

C17H20ClNO6 — CID 54010189

IUPACdiethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)c1cccc(/N=C/C(C(=O)OCC)C(=O)OCC)c1Cl
InChIInChI=1S/C17H20ClNO6/c1-4-23-15(20)11-8-7-9-13(14(11)18)19-10-12(16(21)24-5-2)17(22)25-6-3/h7-10,12H,4-6H2,1-3H3/b19-10+
InChIKeyKRTZPLXFQRFFDM-VXLYETTFSA-N
MW369.80 g/mol
LogP2.96
Rot. Bonds8

About diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate

diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate (PubChem CID 54010189) has the molecular formula C17H20ClNO6 and a molecular weight of 369.80 g/mol. Its IUPAC name is diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
PubChem CID54010189
Molecular FormulaC17H20ClNO6
Molecular Weight369.80 g/mol
Exact Mass369.10
IUPAC Namediethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)c1cccc(/N=C/C(C(=O)OCC)C(=O)OCC)c1Cl
InChIInChI=1S/C17H20ClNO6/c1-4-23-15(20)11-8-7-9-13(14(11)18)19-10-12(16(21)24-5-2)17(22)25-6-3/h7-10,12H,4-6H2,1-3H3/b19-10+
InChIKeyKRTZPLXFQRFFDM-VXLYETTFSA-N
XLogP2.96
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate
CID 54195153
propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate
CID 54044053
methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
CID 54451890
ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54421409
ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate
CID 54247660
diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate
CID 91185825
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
ethyl 2,3-difluorobenzoate
CID 2761174
diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
CID 91495713
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate (CID 54010189) is diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate is CCOC(=O)c1cccc(/N=C/C(C(=O)OCC)C(=O)OCC)c1Cl.
What is the InChIKey of diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate?
The InChIKey is KRTZPLXFQRFFDM-VXLYETTFSA-N. The full InChI is InChI=1S/C17H20ClNO6/c1-4-23-15(20)11-8-7-9-13(14(11)18)19-10-12(16(21)24-5-2)17(22)25-6-3/h7-10,12H,4-6H2,1-3H3/b19-10+.
What are the key properties of diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate?
diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate has a molecular weight of 369.80 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate is sourced from PubChem (CID 54010189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).