4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C21H15Cl2F3N2O3 — CID 3937611

IUPAC4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2F3N2O3/c1-30-18-8-12(2-6-15-10-19(21(24,25)26)28-20(29)27-15)3-7-17(18)31-11-13-4-5-14(22)9-16(13)23/h2-10H,11H2,1H3,(H,27,28,29)
InChIKeyWSBRDHFOIIEPNG-UHFFFAOYSA-N
MW471.26 g/mol
LogP5.85
Rot. Bonds6

About 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 3937611) has the molecular formula C21H15Cl2F3N2O3 and a molecular weight of 471.26 g/mol. Its IUPAC name is 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID3937611
Molecular FormulaC21H15Cl2F3N2O3
Molecular Weight471.26 g/mol
Exact Mass470.04
IUPAC Name4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2F3N2O3/c1-30-18-8-12(2-6-15-10-19(21(24,25)26)28-20(29)27-15)3-7-17(18)31-11-13-4-5-14(22)9-16(13)23/h2-10H,11H2,1H3,(H,27,28,29)
InChIKeyWSBRDHFOIIEPNG-UHFFFAOYSA-N
XLogP5.85
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.26
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 3937611) is 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is COc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is WSBRDHFOIIEPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O3/c1-30-18-8-12(2-6-15-10-19(21(24,25)26)28-20(29)27-15)3-7-17(18)31-11-13-4-5-14(22)9-16(13)23/h2-10H,11H2,1H3,(H,27,28,29).
What are the key properties of 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 471.26 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 3937611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).