2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

C27H31N3O6 — CID 23538370

IUPAC2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OC/C=N/N2CCN(C)CC2)c(O)c1
InChIInChI=1S/C27H31N3O6/c1-29-11-13-30(14-12-29)28-10-15-36-23-9-6-19(16-22(23)32)25-24(34-2)17-21(27(35-3)26(25)33)18-4-7-20(31)8-5-18/h4-10,16-17,31-33H,11-15H2,1-3H3/b28-10+
InChIKeyXAOXHOMNIKWILM-ORBVJSQLSA-N
MW493.56 g/mol
LogP3.77
Rot. Bonds8

About 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23538370) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
PubChem CID23538370
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OC/C=N/N2CCN(C)CC2)c(O)c1
InChIInChI=1S/C27H31N3O6/c1-29-11-13-30(14-12-29)28-10-15-36-23-9-6-19(16-22(23)32)25-24(34-2)17-21(27(35-3)26(25)33)18-4-7-20(31)8-5-18/h4-10,16-17,31-33H,11-15H2,1-3H3/b28-10+
InChIKeyXAOXHOMNIKWILM-ORBVJSQLSA-N
XLogP3.77
TPSA107.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (CID 23538370) is 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OC/C=N/N2CCN(C)CC2)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is XAOXHOMNIKWILM-ORBVJSQLSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-29-11-13-30(14-12-29)28-10-15-36-23-9-6-19(16-22(23)32)25-24(34-2)17-21(27(35-3)26(25)33)18-4-7-20(31)8-5-18/h4-10,16-17,31-33H,11-15H2,1-3H3/b28-10+.
What are the key properties of 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 493.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[(2E)-2-(4-methylpiperazin-1-yl)iminoethoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23538370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).