ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate

C18H17F2NO3 — CID 90898836

IUPACethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)c1ccc(OC)cc1
InChIInChI=1S/C18H17F2NO3/c1-3-24-18(22)15(12-4-7-14(23-2)8-5-12)11-21-17-9-6-13(19)10-16(17)20/h4-11,15H,3H2,1-2H3/b21-11+
InChIKeyLPOBTYWHQDMCDE-SRZZPIQSSA-N
MW333.33 g/mol
LogP4.02
Rot. Bonds6

About ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate

ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate (PubChem CID 90898836) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate
PubChem CID90898836
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Nameethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)c1ccc(OC)cc1
InChIInChI=1S/C18H17F2NO3/c1-3-24-18(22)15(12-4-7-14(23-2)8-5-12)11-21-17-9-6-13(19)10-16(17)20/h4-11,15H,3H2,1-2H3/b21-11+
InChIKeyLPOBTYWHQDMCDE-SRZZPIQSSA-N
XLogP4.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate (CID 90898836) is ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1F)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
The InChIKey is LPOBTYWHQDMCDE-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-3-24-18(22)15(12-4-7-14(23-2)8-5-12)11-21-17-9-6-13(19)10-16(17)20/h4-11,15H,3H2,1-2H3/b21-11+.
What are the key properties of ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate has a molecular weight of 333.33 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)imino-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 90898836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).