2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione

C19H16FN5O2 — CID 2525418

IUPAC2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN5O2/c20-14-9-7-13(8-10-14)17-21-23-25(22-17)12-4-3-11-24-18(26)15-5-1-2-6-16(15)19(24)27/h1-2,5-10H,3-4,11-12H2
InChIKeyKCLKOJYTSALROF-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione

2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione (PubChem CID 2525418) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione
PubChem CID2525418
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Name2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN5O2/c20-14-9-7-13(8-10-14)17-21-23-25(22-17)12-4-3-11-24-18(26)15-5-1-2-6-16(15)19(24)27/h1-2,5-10H,3-4,11-12H2
InChIKeyKCLKOJYTSALROF-UHFFFAOYSA-N
XLogP2.56
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione (CID 2525418) is 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione?
The InChIKey is KCLKOJYTSALROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c20-14-9-7-13(8-10-14)17-21-23-25(22-17)12-4-3-11-24-18(26)15-5-1-2-6-16(15)19(24)27/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione?
2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione has a molecular weight of 365.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 2525418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).