4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol

C24H22N2O4 — CID 135839302

IUPAC4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol
SMILESCOc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIInChI=1S/C24H22N2O4/c1-28-22-11-5-15(12-24(22)30-3)4-9-19-18-8-6-16(13-20(18)26-25-19)17-7-10-21(27)23(14-17)29-2/h4-14,27H,1-3H3,(H,25,26)/b9-4+
InChIKeyXTZUWEGTTUIMBG-RUDMXATFSA-N
MW402.45 g/mol
LogP5.13
Rot. Bonds6

About 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol

4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol (PubChem CID 135839302) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol
PubChem CID135839302
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol
SMILESCOc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIInChI=1S/C24H22N2O4/c1-28-22-11-5-15(12-24(22)30-3)4-9-19-18-8-6-16(13-20(18)26-25-19)17-7-10-21(27)23(14-17)29-2/h4-14,27H,1-3H3,(H,25,26)/b9-4+
InChIKeyXTZUWEGTTUIMBG-RUDMXATFSA-N
XLogP5.13
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol?
The IUPAC name of 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol (CID 135839302) is 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol?
The canonical SMILES for 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol is COc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O.
What is the InChIKey of 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol?
The InChIKey is XTZUWEGTTUIMBG-RUDMXATFSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-28-22-11-5-15(12-24(22)30-3)4-9-19-18-8-6-16(13-20(18)26-25-19)17-7-10-21(27)23(14-17)29-2/h4-14,27H,1-3H3,(H,25,26)/b9-4+.
What are the key properties of 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol?
4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol has a molecular weight of 402.45 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol is sourced from PubChem (CID 135839302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).