2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol

C25H21FN10O2 — CID 135514632

IUPAC2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(F)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C25H21FN10O2/c1-15-29-31-33-35(15)27-13-17-6-8-23(37)21(10-17)25(19-4-3-5-20(26)12-19)22-11-18(7-9-24(22)38)14-28-36-16(2)30-32-34-36/h3-14,25,37-38H,1-2H3/b27-13+,28-14+
InChIKeyAGIOGNVEHVKNGW-OCHFTUDZSA-N
MW512.51 g/mol
LogP2.77
Rot. Bonds7

About 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol

2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (PubChem CID 135514632) has the molecular formula C25H21FN10O2 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
PubChem CID135514632
Molecular FormulaC25H21FN10O2
Molecular Weight512.51 g/mol
Exact Mass512.18
IUPAC Name2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(F)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C25H21FN10O2/c1-15-29-31-33-35(15)27-13-17-6-8-23(37)21(10-17)25(19-4-3-5-20(26)12-19)22-11-18(7-9-24(22)38)14-28-36-16(2)30-32-34-36/h3-14,25,37-38H,1-2H3/b27-13+,28-14+
InChIKeyAGIOGNVEHVKNGW-OCHFTUDZSA-N
XLogP2.77
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (CID 135514632) is 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is Cc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(F)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1.
What is the InChIKey of 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The InChIKey is AGIOGNVEHVKNGW-OCHFTUDZSA-N. The full InChI is InChI=1S/C25H21FN10O2/c1-15-29-31-33-35(15)27-13-17-6-8-23(37)21(10-17)25(19-4-3-5-20(26)12-19)22-11-18(7-9-24(22)38)14-28-36-16(2)30-32-34-36/h3-14,25,37-38H,1-2H3/b27-13+,28-14+.
What are the key properties of 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol has a molecular weight of 512.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)-[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135514632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).