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

C25H22N10O3 — CID 137146964

IUPAC2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C\c1ccc(O)c(C(c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3/b26-13-,27-14+
InChIKeyBLUJRJMLDHEMRX-VVCLLGATSA-N
MW510.52 g/mol
LogP2.34
Rot. Bonds7

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

2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (PubChem CID 137146964) has the molecular formula C25H22N10O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
PubChem CID137146964
Molecular FormulaC25H22N10O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C\c1ccc(O)c(C(c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3/b26-13-,27-14+
InChIKeyBLUJRJMLDHEMRX-VVCLLGATSA-N
XLogP2.34
TPSA172.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (CID 137146964) is 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is Cc1nnnn1/N=C\c1ccc(O)c(C(c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1.
What is the InChIKey of 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The InChIKey is BLUJRJMLDHEMRX-VVCLLGATSA-N. The full InChI is InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3/b26-13-,27-14+.
What are the key properties of 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol has a molecular weight of 510.52 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-[(Z)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 137146964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).