5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole

C18H16Cl2N2O3 — CID 10339649

IUPAC5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCC#CCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C18H16Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,3,5-8H2,1H3
InChIKeyUHOYJIKYQKWYGR-UHFFFAOYSA-N
MW379.24 g/mol
LogP4.08
Rot. Bonds5

About 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole

5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole (PubChem CID 10339649) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole
PubChem CID10339649
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCC#CCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C18H16Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,3,5-8H2,1H3
InChIKeyUHOYJIKYQKWYGR-UHFFFAOYSA-N
XLogP4.08
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole (CID 10339649) is 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole is Cc1cc(CCC#CCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole?
The InChIKey is UHOYJIKYQKWYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,3,5-8H2,1H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole has a molecular weight of 379.24 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-ynyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 10339649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).