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

C18H18Cl2N2O3 — CID 11740544

IUPAC5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CC/C=C/COc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C18H18Cl2N2O3/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/h2,4,9-11H,3,5-8H2,1H3/b4-2+
InChIKeyKDISWPKXBXYOPZ-DUXPYHPUSA-N
MW381.26 g/mol
LogP4.63
Rot. Bonds7

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

5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole (PubChem CID 11740544) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole
PubChem CID11740544
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CC/C=C/COc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C18H18Cl2N2O3/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/h2,4,9-11H,3,5-8H2,1H3/b4-2+
InChIKeyKDISWPKXBXYOPZ-DUXPYHPUSA-N
XLogP4.63
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole (CID 11740544) is 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole is Cc1cc(CC/C=C/COc2c(Cl)cc(C3=NCCO3)cc2Cl)on1.
What is the InChIKey of 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole?
The InChIKey is KDISWPKXBXYOPZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/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/h2,4,9-11H,3,5-8H2,1H3/b4-2+.
What are the key properties of 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole?
5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole has a molecular weight of 381.26 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pent-3-enyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 11740544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).