ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate

C17H14Cl3FN2O2 — CID 139884530

IUPACethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C\c1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl
InChIInChI=1S/C17H14Cl3FN2O2/c1-3-14-15(20)16(23-8-22-14)10-5-9(11(18)7-13(10)21)6-12(19)17(24)25-4-2/h5-8H,3-4H2,1-2H3/b12-6+
InChIKeyGFJAFCHIZMCULF-WUXMJOGZSA-N
MW403.67 g/mol
LogP5.29
Rot. Bonds5

About ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate

ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate (PubChem CID 139884530) has the molecular formula C17H14Cl3FN2O2 and a molecular weight of 403.67 g/mol. Its IUPAC name is ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
PubChem CID139884530
Molecular FormulaC17H14Cl3FN2O2
Molecular Weight403.67 g/mol
Exact Mass402.01
IUPAC Nameethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C\c1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl
InChIInChI=1S/C17H14Cl3FN2O2/c1-3-14-15(20)16(23-8-22-14)10-5-9(11(18)7-13(10)21)6-12(19)17(24)25-4-2/h5-8H,3-4H2,1-2H3/b12-6+
InChIKeyGFJAFCHIZMCULF-WUXMJOGZSA-N
XLogP5.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate (CID 139884530) is ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate is CCOC(=O)/C(Cl)=C\c1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl.
What is the InChIKey of ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is GFJAFCHIZMCULF-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H14Cl3FN2O2/c1-3-14-15(20)16(23-8-22-14)10-5-9(11(18)7-13(10)21)6-12(19)17(24)25-4-2/h5-8H,3-4H2,1-2H3/b12-6+.
What are the key properties of ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 403.67 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 139884530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).