butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate

C21H22FN7O3 — CID 162029390

IUPACbutyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
SMILESCCCCOC(=O)Cc1cccc(COc2nc3ccc(F)cc3n2-c2nnnn2C)n1
InChIInChI=1S/C21H22FN7O3/c1-3-4-10-31-19(30)12-15-6-5-7-16(23-15)13-32-21-24-17-9-8-14(22)11-18(17)29(21)20-25-26-27-28(20)2/h5-9,11H,3-4,10,12-13H2,1-2H3
InChIKeyNCCHXMJIRSEHAW-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.55
Rot. Bonds9

About butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate

butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate (PubChem CID 162029390) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
PubChem CID162029390
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Namebutyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
SMILESCCCCOC(=O)Cc1cccc(COc2nc3ccc(F)cc3n2-c2nnnn2C)n1
InChIInChI=1S/C21H22FN7O3/c1-3-4-10-31-19(30)12-15-6-5-7-16(23-15)13-32-21-24-17-9-8-14(22)11-18(17)29(21)20-25-26-27-28(20)2/h5-9,11H,3-4,10,12-13H2,1-2H3
InChIKeyNCCHXMJIRSEHAW-UHFFFAOYSA-N
XLogP2.55
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The IUPAC name of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate (CID 162029390) is butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate.
What is the SMILES notation for butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The canonical SMILES for butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate is CCCCOC(=O)Cc1cccc(COc2nc3ccc(F)cc3n2-c2nnnn2C)n1.
What is the InChIKey of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The InChIKey is NCCHXMJIRSEHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-3-4-10-31-19(30)12-15-6-5-7-16(23-15)13-32-21-24-17-9-8-14(22)11-18(17)29(21)20-25-26-27-28(20)2/h5-9,11H,3-4,10,12-13H2,1-2H3.
What are the key properties of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate has a molecular weight of 439.45 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 162029390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).