diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate

C21H23NO5 — CID 141472244

IUPACdiethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate
SMILESCCOC(=O)C(=NC(C)c1cccc(Oc2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C21H23NO5/c1-4-25-20(23)19(21(24)26-5-2)22-15(3)16-10-9-13-18(14-16)27-17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3
InChIKeyRSSMXSCHZUTLKR-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.11
Rot. Bonds8

About diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate

diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate (PubChem CID 141472244) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate
PubChem CID141472244
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namediethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate
SMILESCCOC(=O)C(=NC(C)c1cccc(Oc2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C21H23NO5/c1-4-25-20(23)19(21(24)26-5-2)22-15(3)16-10-9-13-18(14-16)27-17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3
InChIKeyRSSMXSCHZUTLKR-UHFFFAOYSA-N
XLogP4.11
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
1-(3-phenoxyphenyl)ethanol
CID 12882419
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
CID 171261271
ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
CID 10732814

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate?
The IUPAC name of diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate (CID 141472244) is diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate.
What is the SMILES notation for diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate?
The canonical SMILES for diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate is CCOC(=O)C(=NC(C)c1cccc(Oc2ccccc2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate?
The InChIKey is RSSMXSCHZUTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-25-20(23)19(21(24)26-5-2)22-15(3)16-10-9-13-18(14-16)27-17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate?
diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate has a molecular weight of 369.42 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate is sourced from PubChem (CID 141472244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).