ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate

C15H17F2NO4 — CID 149163238

IUPACethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(O)c1ccc(F)c(OC)c1F
InChIInChI=1S/C15H17F2NO4/c1-4-18-8-10(15(20)22-5-2)13(19)9-6-7-11(16)14(21-3)12(9)17/h6-8,19H,4-5H2,1-3H3/b13-10?,18-8+
InChIKeyCTGHEUSOCNOKOO-HDYFCIEASA-N
MW313.30 g/mol
LogP2.90
Rot. Bonds6

About ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate

ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 149163238) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID149163238
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Nameethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(O)c1ccc(F)c(OC)c1F
InChIInChI=1S/C15H17F2NO4/c1-4-18-8-10(15(20)22-5-2)13(19)9-6-7-11(16)14(21-3)12(9)17/h6-8,19H,4-5H2,1-3H3/b13-10?,18-8+
InChIKeyCTGHEUSOCNOKOO-HDYFCIEASA-N
XLogP2.90
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
1-(2,4-difluoro-3-methoxyphenyl)-2,2-difluoroethanone
CID 164895051
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 135490920
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135737434

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate (CID 149163238) is ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate is CC/N=C/C(C(=O)OCC)=C(O)c1ccc(F)c(OC)c1F.
What is the InChIKey of ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is CTGHEUSOCNOKOO-HDYFCIEASA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-4-18-8-10(15(20)22-5-2)13(19)9-6-7-11(16)14(21-3)12(9)17/h6-8,19H,4-5H2,1-3H3/b13-10?,18-8+.
What are the key properties of ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 313.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 149163238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).