4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid

C24H17FN4O3 — CID 68979337

IUPAC4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3cccc(C#CCOc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C24H17FN4O3/c25-21-10-12-22(13-11-21)32-14-2-4-17-3-1-5-20(15-17)23-26-28-29(27-23)16-18-6-8-19(9-7-18)24(30)31/h1,3,5-13,15H,14,16H2,(H,30,31)
InChIKeyPKBTWLHRDSJFMI-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.66
Rot. Bonds6

About 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 68979337) has the molecular formula C24H17FN4O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID68979337
Molecular FormulaC24H17FN4O3
Molecular Weight428.42 g/mol
Exact Mass428.13
IUPAC Name4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3cccc(C#CCOc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C24H17FN4O3/c25-21-10-12-22(13-11-21)32-14-2-4-17-3-1-5-20(15-17)23-26-28-29(27-23)16-18-6-8-19(9-7-18)24(30)31/h1,3,5-13,15H,14,16H2,(H,30,31)
InChIKeyPKBTWLHRDSJFMI-UHFFFAOYSA-N
XLogP3.66
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid (CID 68979337) is 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nnc(-c3cccc(C#CCOc4ccc(F)cc4)c3)n2)cc1.
What is the InChIKey of 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is PKBTWLHRDSJFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3/c25-21-10-12-22(13-11-21)32-14-2-4-17-3-1-5-20(15-17)23-26-28-29(27-23)16-18-6-8-19(9-7-18)24(30)31/h1,3,5-13,15H,14,16H2,(H,30,31).
What are the key properties of 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 428.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 68979337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).