2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol

C22H19N5O3 — CID 54222733

IUPAC2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1N=Cc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)c(O)c1
InChIInChI=1S/C22H19N5O3/c1-14-24-25-26-27(14)23-13-15-2-11-20(21(30)12-15)22(16-3-7-18(28)8-4-16)17-5-9-19(29)10-6-17/h2-13,22,28-30H,1H3
InChIKeyQDSVHCAJKLTTHM-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.16
Rot. Bonds5

About 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol

2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol (PubChem CID 54222733) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
PubChem CID54222733
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1N=Cc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)c(O)c1
InChIInChI=1S/C22H19N5O3/c1-14-24-25-26-27(14)23-13-15-2-11-20(21(30)12-15)22(16-3-7-18(28)8-4-16)17-5-9-19(29)10-6-17/h2-13,22,28-30H,1H3
InChIKeyQDSVHCAJKLTTHM-UHFFFAOYSA-N
XLogP3.16
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol (CID 54222733) is 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol is Cc1nnnn1N=Cc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)c(O)c1.
What is the InChIKey of 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The InChIKey is QDSVHCAJKLTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-24-25-26-27(14)23-13-15-2-11-20(21(30)12-15)22(16-3-7-18(28)8-4-16)17-5-9-19(29)10-6-17/h2-13,22,28-30H,1H3.
What are the key properties of 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol has a molecular weight of 401.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-hydroxyphenyl)methyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 54222733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).