4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol

C23H24N2O5 — CID 136638362

IUPAC4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(CCO)n2)ccc1O
InChIInChI=1S/C23H24N2O5/c1-29-22-13-16(5-9-20(22)27)3-7-18-15-19(25(24-18)11-12-26)8-4-17-6-10-21(28)23(14-17)30-2/h3-10,13-15,26-28H,11-12H2,1-2H3/b7-3+,8-4+
InChIKeyTZXSXWPXKQDHDW-FCXRPNKRSA-N
MW408.45 g/mol
LogP3.64
Rot. Bonds8

About 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol

4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol (PubChem CID 136638362) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
PubChem CID136638362
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(CCO)n2)ccc1O
InChIInChI=1S/C23H24N2O5/c1-29-22-13-16(5-9-20(22)27)3-7-18-15-19(25(24-18)11-12-26)8-4-17-6-10-21(28)23(14-17)30-2/h3-10,13-15,26-28H,11-12H2,1-2H3/b7-3+,8-4+
InChIKeyTZXSXWPXKQDHDW-FCXRPNKRSA-N
XLogP3.64
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol (CID 136638362) is 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(CCO)n2)ccc1O.
What is the InChIKey of 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?
The InChIKey is TZXSXWPXKQDHDW-FCXRPNKRSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-29-22-13-16(5-9-20(22)27)3-7-18-15-19(25(24-18)11-12-26)8-4-17-6-10-21(28)23(14-17)30-2/h3-10,13-15,26-28H,11-12H2,1-2H3/b7-3+,8-4+.
What are the key properties of 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?
4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol has a molecular weight of 408.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-(2-hydroxyethyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 136638362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).