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

C18H16Cl3FN2O2 — CID 139884512

IUPACpropyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCCOC(=O)/C(Cl)=C\c1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl
InChIInChI=1S/C18H16Cl3FN2O2/c1-3-5-26-18(25)13(20)7-10-6-11(14(22)8-12(10)19)17-16(21)15(4-2)23-9-24-17/h6-9H,3-5H2,1-2H3/b13-7+
InChIKeyCJILIMWJNGOISI-NTUHNPAUSA-N
MW417.70 g/mol
LogP5.68
Rot. Bonds6

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

propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate (PubChem CID 139884512) has the molecular formula C18H16Cl3FN2O2 and a molecular weight of 417.70 g/mol. Its IUPAC name is propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
PubChem CID139884512
Molecular FormulaC18H16Cl3FN2O2
Molecular Weight417.70 g/mol
Exact Mass416.03
IUPAC Namepropyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCCOC(=O)/C(Cl)=C\c1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl
InChIInChI=1S/C18H16Cl3FN2O2/c1-3-5-26-18(25)13(20)7-10-6-11(14(22)8-12(10)19)17-16(21)15(4-2)23-9-24-17/h6-9H,3-5H2,1-2H3/b13-7+
InChIKeyCJILIMWJNGOISI-NTUHNPAUSA-N
XLogP5.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 55.68
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 propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate (CID 139884512) is propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate is CCCOC(=O)/C(Cl)=C\c1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl.
What is the InChIKey of propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is CJILIMWJNGOISI-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H16Cl3FN2O2/c1-3-5-26-18(25)13(20)7-10-6-11(14(22)8-12(10)19)17-16(21)15(4-2)23-9-24-17/h6-9H,3-5H2,1-2H3/b13-7+.
What are the key properties of propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 417.70 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 139884512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).