ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate

C16H12Cl2FN3O3 — CID 135432260

IUPACethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccn1)=C(\O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H12Cl2FN3O3/c1-2-25-16(24)10(8-21-12-5-3-4-6-20-12)13(23)9-7-11(19)15(18)22-14(9)17/h3-8,23H,2H2,1H3/b13-10-,21-8+
InChIKeyNPDABRGMMQATEF-KISFZOSGSA-N
MW384.19 g/mol
LogP4.16
Rot. Bonds5

About ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate

ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate (PubChem CID 135432260) has the molecular formula C16H12Cl2FN3O3 and a molecular weight of 384.19 g/mol. Its IUPAC name is ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
PubChem CID135432260
Molecular FormulaC16H12Cl2FN3O3
Molecular Weight384.19 g/mol
Exact Mass383.02
IUPAC Nameethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccn1)=C(\O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H12Cl2FN3O3/c1-2-25-16(24)10(8-21-12-5-3-4-6-20-12)13(23)9-7-11(19)15(18)22-14(9)17/h3-8,23H,2H2,1H3/b13-10-,21-8+
InChIKeyNPDABRGMMQATEF-KISFZOSGSA-N
XLogP4.16
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (E)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(quinolin-6-yliminomethyl)prop-2-enoate
CID 135464540
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 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate
CID 149163245
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 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135543737
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135520324

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate (CID 135432260) is ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1ccccn1)=C(\O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate?
The InChIKey is NPDABRGMMQATEF-KISFZOSGSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O3/c1-2-25-16(24)10(8-21-12-5-3-4-6-20-12)13(23)9-7-11(19)15(18)22-14(9)17/h3-8,23H,2H2,1H3/b13-10-,21-8+.
What are the key properties of ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate?
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate has a molecular weight of 384.19 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate is sourced from PubChem (CID 135432260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).