2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol

C31H25FN10O2 — CID 54159927

IUPAC2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1N=Cc1ccc(C(c2ccccc2)(c2ccc(F)cc2)c2ccc(C=Nn3nnnc3C)cc2O)c(O)c1
InChIInChI=1S/C31H25FN10O2/c1-20-35-37-39-41(20)33-18-22-8-14-27(29(43)16-22)31(24-6-4-3-5-7-24,25-10-12-26(32)13-11-25)28-15-9-23(17-30(28)44)19-34-42-21(2)36-38-40-42/h3-19,43-44H,1-2H3
InChIKeyONRNIMWGXCARME-UHFFFAOYSA-N
MW588.61 g/mol
LogP3.97
Rot. Bonds8

About 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol

2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol (PubChem CID 54159927) has the molecular formula C31H25FN10O2 and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
PubChem CID54159927
Molecular FormulaC31H25FN10O2
Molecular Weight588.61 g/mol
Exact Mass588.21
IUPAC Name2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1N=Cc1ccc(C(c2ccccc2)(c2ccc(F)cc2)c2ccc(C=Nn3nnnc3C)cc2O)c(O)c1
InChIInChI=1S/C31H25FN10O2/c1-20-35-37-39-41(20)33-18-22-8-14-27(29(43)16-22)31(24-6-4-3-5-7-24,25-10-12-26(32)13-11-25)28-15-9-23(17-30(28)44)19-34-42-21(2)36-38-40-42/h3-19,43-44H,1-2H3
InChIKeyONRNIMWGXCARME-UHFFFAOYSA-N
XLogP3.97
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol (CID 54159927) is 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol is Cc1nnnn1N=Cc1ccc(C(c2ccccc2)(c2ccc(F)cc2)c2ccc(C=Nn3nnnc3C)cc2O)c(O)c1.
What is the InChIKey of 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The InChIKey is ONRNIMWGXCARME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN10O2/c1-20-35-37-39-41(20)33-18-22-8-14-27(29(43)16-22)31(24-6-4-3-5-7-24,25-10-12-26(32)13-11-25)28-15-9-23(17-30(28)44)19-34-42-21(2)36-38-40-42/h3-19,43-44H,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol has a molecular weight of 588.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 54159927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).