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

C18H21N3O5 — CID 5271229

IUPAC5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(C3=NCCO3)cc2[N+](=O)[O-])on1
InChIInChI=1S/C18H21N3O5/c1-13-11-15(26-20-13)5-3-2-4-9-24-17-7-6-14(12-16(17)21(22)23)18-19-8-10-25-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyQNTDQKXRGFBZTN-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.46
Rot. Bonds9

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

5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 5271229) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID5271229
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(C3=NCCO3)cc2[N+](=O)[O-])on1
InChIInChI=1S/C18H21N3O5/c1-13-11-15(26-20-13)5-3-2-4-9-24-17-7-6-14(12-16(17)21(22)23)18-19-8-10-25-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyQNTDQKXRGFBZTN-UHFFFAOYSA-N
XLogP3.46
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole (CID 5271229) is 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2[N+](=O)[O-])on1.
What is the InChIKey of 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is QNTDQKXRGFBZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-13-11-15(26-20-13)5-3-2-4-9-24-17-7-6-14(12-16(17)21(22)23)18-19-8-10-25-18/h6-7,11-12H,2-5,8-10H2,1H3.
What are the key properties of 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 359.38 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).