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

C19H17N5O3 — CID 67598186

IUPAC2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C19H17N5O3/c25-18-16-5-1-2-6-17(16)19(26)23(18)11-3-4-12-27-15-9-7-14(8-10-15)24-13-20-21-22-24/h1-2,5-10,13H,3-4,11-12H2
InChIKeyYZPZBHSQQBUGCJ-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.12
Rot. Bonds7

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

2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione (PubChem CID 67598186) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione
PubChem CID67598186
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C19H17N5O3/c25-18-16-5-1-2-6-17(16)19(26)23(18)11-3-4-12-27-15-9-7-14(8-10-15)24-13-20-21-22-24/h1-2,5-10,13H,3-4,11-12H2
InChIKeyYZPZBHSQQBUGCJ-UHFFFAOYSA-N
XLogP2.12
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(tetrazol-1-yl)phenoxy]ethyl]isoindole-1,3-dione
CID 8566135
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[[4-(tetrazol-1-yl)phenoxy]methyl]pyridine
CID 16764721
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione (CID 67598186) is 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCOc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione?
The InChIKey is YZPZBHSQQBUGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-18-16-5-1-2-6-17(16)19(26)23(18)11-3-4-12-27-15-9-7-14(8-10-15)24-13-20-21-22-24/h1-2,5-10,13H,3-4,11-12H2.
What are the key properties of 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione?
2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione has a molecular weight of 363.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(tetrazol-1-yl)phenoxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 67598186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).