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

C17H17F3N2O3 — CID 2990605

IUPAC4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCCOc1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C17H17F3N2O3/c1-3-8-25-13-7-5-11(9-14(13)24-2)4-6-12-10-15(17(18,19)20)22-16(23)21-12/h4-7,9-10H,3,8H2,1-2H3,(H,21,22,23)
InChIKeyCLVZZBMIXCTKLR-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.76
Rot. Bonds6

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

4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 2990605) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID2990605
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCCOc1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C17H17F3N2O3/c1-3-8-25-13-7-5-11(9-14(13)24-2)4-6-12-10-15(17(18,19)20)22-16(23)21-12/h4-7,9-10H,3,8H2,1-2H3,(H,21,22,23)
InChIKeyCLVZZBMIXCTKLR-UHFFFAOYSA-N
XLogP3.76
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 2990605) is 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is CCCOc1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC.
What is the InChIKey of 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is CLVZZBMIXCTKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-3-8-25-13-7-5-11(9-14(13)24-2)4-6-12-10-15(17(18,19)20)22-16(23)21-12/h4-7,9-10H,3,8H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 354.33 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 2990605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).