benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate

C22H17FN4O2 — CID 1006916

IUPACbenzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIInChI=1S/C22H17FN4O2/c23-20-9-5-4-8-19(20)14-27-25-21(24-26-27)17-10-12-18(13-11-17)22(28)29-15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyRDJXMXKOKWTLQZ-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.88
Rot. Bonds6

About benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate

benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate (PubChem CID 1006916) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate
PubChem CID1006916
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Namebenzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIInChI=1S/C22H17FN4O2/c23-20-9-5-4-8-19(20)14-27-25-21(24-26-27)17-10-12-18(13-11-17)22(28)29-15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyRDJXMXKOKWTLQZ-UHFFFAOYSA-N
XLogP3.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate?
The IUPAC name of benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate (CID 1006916) is benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate is O=C(OCc1ccccc1)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1.
What is the InChIKey of benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate?
The InChIKey is RDJXMXKOKWTLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-20-9-5-4-8-19(20)14-27-25-21(24-26-27)17-10-12-18(13-11-17)22(28)29-15-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate?
benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate has a molecular weight of 388.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 1006916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).