diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate

C17H22ClNO6 — CID 91569360

IUPACdiethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)c(OCCOC)c1)C(=O)OCC
InChIInChI=1S/C17H22ClNO6/c1-4-23-16(20)13(17(21)24-5-2)11-19-12-6-7-14(18)15(10-12)25-9-8-22-3/h6-7,10-11,13H,4-5,8-9H2,1-3H3/b19-11+
InChIKeyPCEAXENNZFPCCV-YBFXNURJSA-N
MW371.82 g/mol
LogP2.81
Rot. Bonds10

About diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate

diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate (PubChem CID 91569360) has the molecular formula C17H22ClNO6 and a molecular weight of 371.82 g/mol. Its IUPAC name is diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate
PubChem CID91569360
Molecular FormulaC17H22ClNO6
Molecular Weight371.82 g/mol
Exact Mass371.11
IUPAC Namediethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)c(OCCOC)c1)C(=O)OCC
InChIInChI=1S/C17H22ClNO6/c1-4-23-16(20)13(17(21)24-5-2)11-19-12-6-7-14(18)15(10-12)25-9-8-22-3/h6-7,10-11,13H,4-5,8-9H2,1-3H3/b19-11+
InChIKeyPCEAXENNZFPCCV-YBFXNURJSA-N
XLogP2.81
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
CID 91495713
dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate
CID 54471222
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 54275801
N-[(2R,3S)-2-[4-chloro-3-(2-methoxyethoxy)phenyl]pentan-3-yl]formamide
CID 125472970
diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
CID 54010189
dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate
CID 56607207
ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate
CID 54436155
ethyl 2-amino-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
CID 140840681
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate (CID 91569360) is diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(Cl)c(OCCOC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate?
The InChIKey is PCEAXENNZFPCCV-YBFXNURJSA-N. The full InChI is InChI=1S/C17H22ClNO6/c1-4-23-16(20)13(17(21)24-5-2)11-19-12-6-7-14(18)15(10-12)25-9-8-22-3/h6-7,10-11,13H,4-5,8-9H2,1-3H3/b19-11+.
What are the key properties of diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate?
diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate has a molecular weight of 371.82 g/mol, XLogP of 2.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate is sourced from PubChem (CID 91569360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).