1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone

C18H18N4O2 — CID 2534669

IUPAC1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCCCc1ccc(C(=O)COc2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-2-3-14-4-6-15(7-5-14)18(23)12-24-17-10-8-16(9-11-17)22-13-19-20-21-22/h4-11,13H,2-3,12H2,1H3
InChIKeyJBNNUAKLALBPOE-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.88
Rot. Bonds7

About 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone

1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 2534669) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID2534669
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCCCc1ccc(C(=O)COc2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-2-3-14-4-6-15(7-5-14)18(23)12-24-17-10-8-16(9-11-17)22-13-19-20-21-22/h4-11,13H,2-3,12H2,1H3
InChIKeyJBNNUAKLALBPOE-UHFFFAOYSA-N
XLogP2.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone (CID 2534669) is 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone is CCCc1ccc(C(=O)COc2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is JBNNUAKLALBPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-3-14-4-6-15(7-5-14)18(23)12-24-17-10-8-16(9-11-17)22-13-19-20-21-22/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 322.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 2534669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).