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

C23H22N2O4S — CID 135937106

IUPAC4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)nc(SC)n2)ccc1O
InChIInChI=1S/C23H22N2O4S/c1-28-21-12-15(6-10-19(21)26)4-8-17-14-18(25-23(24-17)30-3)9-5-16-7-11-20(27)22(13-16)29-2/h4-14,26-27H,1-3H3/b8-4+,9-5+
InChIKeyMPBPLWPANMUZFY-KBXRYBNXSA-N
MW422.51 g/mol
LogP4.97
Rot. Bonds7

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

4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol (PubChem CID 135937106) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
PubChem CID135937106
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)nc(SC)n2)ccc1O
InChIInChI=1S/C23H22N2O4S/c1-28-21-12-15(6-10-19(21)26)4-8-17-14-18(25-23(24-17)30-3)9-5-16-7-11-20(27)22(13-16)29-2/h4-14,26-27H,1-3H3/b8-4+,9-5+
InChIKeyMPBPLWPANMUZFY-KBXRYBNXSA-N
XLogP4.97
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol (CID 135937106) is 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)nc(SC)n2)ccc1O.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The InChIKey is MPBPLWPANMUZFY-KBXRYBNXSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-21-12-15(6-10-19(21)26)4-8-17-14-18(25-23(24-17)30-3)9-5-16-7-11-20(27)22(13-16)29-2/h4-14,26-27H,1-3H3/b8-4+,9-5+.
What are the key properties of 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol has a molecular weight of 422.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 135937106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).