ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate

C21H15F3N2O3 — CID 135464528

IUPACethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc2ncccc12)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C21H15F3N2O3/c1-2-29-21(28)14(20(27)13-9-16(23)17(24)10-15(13)22)11-26-19-7-3-6-18-12(19)5-4-8-25-18/h3-11,27H,2H2,1H3/b20-14+,26-11+
InChIKeyRZTOZZICAKCGAQ-YKVLMGGDSA-N
MW400.36 g/mol
LogP4.89
Rot. Bonds5

About ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate

ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 135464528) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID135464528
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Nameethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc2ncccc12)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C21H15F3N2O3/c1-2-29-21(28)14(20(27)13-9-16(23)17(24)10-15(13)22)11-26-19-7-3-6-18-12(19)5-4-8-25-18/h3-11,27H,2H2,1H3/b20-14+,26-11+
InChIKeyRZTOZZICAKCGAQ-YKVLMGGDSA-N
XLogP4.89
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 (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)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135467774
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135499059
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135543737
ethyl (E)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(quinolin-6-yliminomethyl)prop-2-enoate
CID 135464540
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
CID 135432260
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 173292147
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665
ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135520324
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 135464528) is ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1cccc2ncccc12)=C(/O)c1cc(F)c(F)cc1F.
What is the InChIKey of ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is RZTOZZICAKCGAQ-YKVLMGGDSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c1-2-29-21(28)14(20(27)13-9-16(23)17(24)10-15(13)22)11-26-19-7-3-6-18-12(19)5-4-8-25-18/h3-11,27H,2H2,1H3/b20-14+,26-11+.
What are the key properties of ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate?
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 400.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 135464528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).