ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate

C19H18ClNO3 — CID 91126025

IUPACethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/Cc1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-2-24-19(23)16(13-21-12-14-8-4-3-5-9-14)18(22)15-10-6-7-11-17(15)20/h3-11,13,16H,2,12H2,1H3/b21-13+
InChIKeyKNQISUVLOPLZAS-FYJGNVAPSA-N
MW343.81 g/mol
LogP3.97
Rot. Bonds7

About ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate

ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate (PubChem CID 91126025) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
PubChem CID91126025
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/Cc1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-2-24-19(23)16(13-21-12-14-8-4-3-5-9-14)18(22)15-10-6-7-11-17(15)20/h3-11,13,16H,2,12H2,1H3/b21-13+
InChIKeyKNQISUVLOPLZAS-FYJGNVAPSA-N
XLogP3.97
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
CID 91103659
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 2-[(Z)-(tert-butylhydrazinylidene)methyl]-3-oxo-3-(2-phenylmethoxyphenyl)propanoate
CID 143452335
ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
CID 177411862
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
CID 54010189
ethyl 2-(3-chloro-2-fluorobenzoyl)-3-methylbutanoate
CID 64717393
ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate
CID 18981976
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate (CID 91126025) is ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate is CCOC(=O)C(/C=N/Cc1ccccc1)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
The InChIKey is KNQISUVLOPLZAS-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-2-24-19(23)16(13-21-12-14-8-4-3-5-9-14)18(22)15-10-6-7-11-17(15)20/h3-11,13,16H,2,12H2,1H3/b21-13+.
What are the key properties of ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate has a molecular weight of 343.81 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 91126025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).