ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate

C19H23F2NO3 — CID 101257240

IUPACethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate
SMILESC=CCC(C(=O)OCC)/C(=N\c1ccc(OC)cc1)C(F)(F)CC=C
InChIInChI=1S/C19H23F2NO3/c1-5-8-16(18(23)25-7-3)17(19(20,21)13-6-2)22-14-9-11-15(24-4)12-10-14/h5-6,9-12,16H,1-2,7-8,13H2,3-4H3/b22-17+
InChIKeyDMDSZPAFWTXTKW-OQKWZONESA-N
MW351.39 g/mol
LogP4.73
Rot. Bonds10

About ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate

ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate (PubChem CID 101257240) has the molecular formula C19H23F2NO3 and a molecular weight of 351.39 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate
PubChem CID101257240
Molecular FormulaC19H23F2NO3
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC Nameethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate
SMILESC=CCC(C(=O)OCC)/C(=N\c1ccc(OC)cc1)C(F)(F)CC=C
InChIInChI=1S/C19H23F2NO3/c1-5-8-16(18(23)25-7-3)17(19(20,21)13-6-2)22-14-9-11-15(24-4)12-10-14/h5-6,9-12,16H,1-2,7-8,13H2,3-4H3/b22-17+
InChIKeyDMDSZPAFWTXTKW-OQKWZONESA-N
XLogP4.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate?
The IUPAC name of ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate (CID 101257240) is ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate.
What is the SMILES notation for ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate?
The canonical SMILES for ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate is C=CCC(C(=O)OCC)/C(=N\c1ccc(OC)cc1)C(F)(F)CC=C.
What is the InChIKey of ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate?
The InChIKey is DMDSZPAFWTXTKW-OQKWZONESA-N. The full InChI is InChI=1S/C19H23F2NO3/c1-5-8-16(18(23)25-7-3)17(19(20,21)13-6-2)22-14-9-11-15(24-4)12-10-14/h5-6,9-12,16H,1-2,7-8,13H2,3-4H3/b22-17+.
What are the key properties of ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate?
ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate has a molecular weight of 351.39 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3-(4-methoxyphenyl)imino-2-prop-2-enylhept-6-enoate is sourced from PubChem (CID 101257240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).