4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol

C22H20N2O4 — CID 135937123

IUPAC4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)ncn2)ccc1O
InChIInChI=1S/C22H20N2O4/c1-27-21-11-15(5-9-19(21)25)3-7-17-13-18(24-14-23-17)8-4-16-6-10-20(26)22(12-16)28-2/h3-14,25-26H,1-2H3/b7-3+,8-4+
InChIKeyKQAZJJDYMCKICI-FCXRPNKRSA-N
MW376.41 g/mol
LogP4.25
Rot. Bonds6

About 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol

4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol (PubChem CID 135937123) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol
PubChem CID135937123
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)ncn2)ccc1O
InChIInChI=1S/C22H20N2O4/c1-27-21-11-15(5-9-19(21)25)3-7-17-13-18(24-14-23-17)8-4-16-6-10-20(26)22(12-16)28-2/h3-14,25-26H,1-2H3/b7-3+,8-4+
InChIKeyKQAZJJDYMCKICI-FCXRPNKRSA-N
XLogP4.25
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol (CID 135937123) is 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)ncn2)ccc1O.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The InChIKey is KQAZJJDYMCKICI-FCXRPNKRSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-21-11-15(5-9-19(21)25)3-7-17-13-18(24-14-23-17)8-4-16-6-10-20(26)22(12-16)28-2/h3-14,25-26H,1-2H3/b7-3+,8-4+.
What are the key properties of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol?
4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol has a molecular weight of 376.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 135937123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).