3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile

C24H19F4N3O3 — CID 151044014

About 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile

3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile (PubChem CID 151044014) has the molecular formula C24H19F4N3O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
• PubChem CID: 151044014
• Molecular Formula: C24H19F4N3O3
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.14
• IUPAC Name: 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
• SMILES: C=Cc1cc(C#N)cc(C)c1Oc1c(C(F)(F)C(F)F)ncn(Cc2ccc(OC)cc2)c1=O
• InChI: InChI=1S/C24H19F4N3O3/c1-4-17-10-16(11-29)9-14(2)19(17)34-20-21(24(27,28)23(25)26)30-13-31(22(20)32)12-15-5-7-18(33-3)8-6-15/h4-10,13,23H,1,12H2,2-3H3
• InChIKey: MCRODKHDDQNBCQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

The IUPAC name of 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile (CID 151044014) is 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile.

What is the SMILES notation for 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

The canonical SMILES for 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile is C=Cc1cc(C#N)cc(C)c1Oc1c(C(F)(F)C(F)F)ncn(Cc2ccc(OC)cc2)c1=O.

What is the InChIKey of 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

The InChIKey is MCRODKHDDQNBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O3/c1-4-17-10-16(11-29)9-14(2)19(17)34-20-21(24(27,28)23(25)26)30-13-31(22(20)32)12-15-5-7-18(33-3)8-6-15/h4-10,13,23H,1,12H2,2-3H3.

What are the key properties of 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile has a molecular weight of 473.43 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile is sourced from PubChem (CID 151044014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).