methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate

C17H23FN4O2 — CID 141049897

IUPACmethyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate
SMILESCCCCCC(C)(C(=O)OC)c1ccc(-n2nnnc2C)c(F)c1
InChIInChI=1S/C17H23FN4O2/c1-5-6-7-10-17(3,16(23)24-4)13-8-9-15(14(18)11-13)22-12(2)19-20-21-22/h8-9,11H,5-7,10H2,1-4H3
InChIKeyDCIOPMYSCDJSOE-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.12
Rot. Bonds7

About methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate

methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate (PubChem CID 141049897) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate
PubChem CID141049897
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Namemethyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate
SMILESCCCCCC(C)(C(=O)OC)c1ccc(-n2nnnc2C)c(F)c1
InChIInChI=1S/C17H23FN4O2/c1-5-6-7-10-17(3,16(23)24-4)13-8-9-15(14(18)11-13)22-12(2)19-20-21-22/h8-9,11H,5-7,10H2,1-4H3
InChIKeyDCIOPMYSCDJSOE-UHFFFAOYSA-N
XLogP3.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate?
The IUPAC name of methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate (CID 141049897) is methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate?
The canonical SMILES for methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate is CCCCCC(C)(C(=O)OC)c1ccc(-n2nnnc2C)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate?
The InChIKey is DCIOPMYSCDJSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-5-6-7-10-17(3,16(23)24-4)13-8-9-15(14(18)11-13)22-12(2)19-20-21-22/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate?
methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate has a molecular weight of 334.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-2-methylheptanoate is sourced from PubChem (CID 141049897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).