2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol

C26H23N9O3 — CID 135480712

IUPAC2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol
SMILESCc1nnnn1/C=C/c1ccc(O)c(C(c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C26H23N9O3/c1-16-28-30-32-34(16)12-11-18-3-9-24(37)22(13-18)26(20-5-7-21(36)8-6-20)23-14-19(4-10-25(23)38)15-27-35-17(2)29-31-33-35/h3-15,26,36-38H,1-2H3/b12-11+,27-15+
InChIKeyRCQSZILKKVZWEQ-IESDDESDSA-N
MW509.53 g/mol
LogP3.08
Rot. Bonds7

About 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol

2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol (PubChem CID 135480712) has the molecular formula C26H23N9O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol
PubChem CID135480712
Molecular FormulaC26H23N9O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol
SMILESCc1nnnn1/C=C/c1ccc(O)c(C(c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C26H23N9O3/c1-16-28-30-32-34(16)12-11-18-3-9-24(37)22(13-18)26(20-5-7-21(36)8-6-20)23-14-19(4-10-25(23)38)15-27-35-17(2)29-31-33-35/h3-15,26,36-38H,1-2H3/b12-11+,27-15+
InChIKeyRCQSZILKKVZWEQ-IESDDESDSA-N
XLogP3.08
TPSA160.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol?
The IUPAC name of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol (CID 135480712) is 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol?
The canonical SMILES for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol is Cc1nnnn1/C=C/c1ccc(O)c(C(c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1.
What is the InChIKey of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol?
The InChIKey is RCQSZILKKVZWEQ-IESDDESDSA-N. The full InChI is InChI=1S/C26H23N9O3/c1-16-28-30-32-34(16)12-11-18-3-9-24(37)22(13-18)26(20-5-7-21(36)8-6-20)23-14-19(4-10-25(23)38)15-27-35-17(2)29-31-33-35/h3-15,26,36-38H,1-2H3/b12-11+,27-15+.
What are the key properties of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol?
2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol has a molecular weight of 509.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol is sourced from PubChem (CID 135480712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).