5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

C18H21BrN2O3 — CID 5271223

IUPAC5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Br)on1
InChIInChI=1S/C18H21BrN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyPKMTXOUBFKIDRI-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.31
Rot. Bonds8

About 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 5271223) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID5271223
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Br)on1
InChIInChI=1S/C18H21BrN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyPKMTXOUBFKIDRI-UHFFFAOYSA-N
XLogP4.31
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 5271223) is 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Br)on1.
What is the InChIKey of 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is PKMTXOUBFKIDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3.
What are the key properties of 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 393.28 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).