ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate

C23H18F2N2O3 — CID 135543737

IUPACethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1F)=C(\O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C23H18F2N2O3/c1-2-30-23(29)18(14-27-21-6-4-3-5-19(21)24)22(28)17-8-7-16(13-20(17)25)15-9-11-26-12-10-15/h3-14,28H,2H2,1H3/b22-18-,27-14+
InChIKeyKKFXAAGFFZXZBO-QUWHXMCLSA-N
MW408.40 g/mol
LogP5.26
Rot. Bonds6

About ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate

ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate (PubChem CID 135543737) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
PubChem CID135543737
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Nameethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1F)=C(\O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C23H18F2N2O3/c1-2-30-23(29)18(14-27-21-6-4-3-5-19(21)24)22(28)17-8-7-16(13-20(17)25)15-9-11-26-12-10-15/h3-14,28H,2H2,1H3/b22-18-,27-14+
InChIKeyKKFXAAGFFZXZBO-QUWHXMCLSA-N
XLogP5.26
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.26
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 (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135434068
ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135546184
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
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-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate
CID 152772361
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135520324
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate (CID 135543737) is ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/c1ccccc1F)=C(\O)c1ccc(-c2ccncc2)cc1F.
What is the InChIKey of ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The InChIKey is KKFXAAGFFZXZBO-QUWHXMCLSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-2-30-23(29)18(14-27-21-6-4-3-5-19(21)24)22(28)17-8-7-16(13-20(17)25)15-9-11-26-12-10-15/h3-14,28H,2H2,1H3/b22-18-,27-14+.
What are the key properties of ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate has a molecular weight of 408.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135543737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).