2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol

C21H26Cl2N2O6 — CID 54131952

IUPAC2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol
SMILESCOC(OCCO)c1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C21H26Cl2N2O6/c1-27-21(30-10-7-26)18-13-15(31-25-18)5-3-2-4-8-28-19-16(22)11-14(12-17(19)23)20-24-6-9-29-20/h11-13,21,26H,2-10H2,1H3
InChIKeyNUZHCPBKUOSUIV-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.20
Rot. Bonds13

About 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol

2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol (PubChem CID 54131952) has the molecular formula C21H26Cl2N2O6 and a molecular weight of 473.35 g/mol. Its IUPAC name is 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol.

Molecular Properties

Compound Name2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol
PubChem CID54131952
Molecular FormulaC21H26Cl2N2O6
Molecular Weight473.35 g/mol
Exact Mass472.12
IUPAC Name2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol
SMILESCOC(OCCO)c1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C21H26Cl2N2O6/c1-27-21(30-10-7-26)18-13-15(31-25-18)5-3-2-4-8-28-19-16(22)11-14(12-17(19)23)20-24-6-9-29-20/h11-13,21,26H,2-10H2,1H3
InChIKeyNUZHCPBKUOSUIV-UHFFFAOYSA-N
XLogP4.20
TPSA95.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol?
The IUPAC name of 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol (CID 54131952) is 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol.
What is the SMILES notation for 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol?
The canonical SMILES for 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol is COC(OCCO)c1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1.
What is the InChIKey of 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol?
The InChIKey is NUZHCPBKUOSUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O6/c1-27-21(30-10-7-26)18-13-15(31-25-18)5-3-2-4-8-28-19-16(22)11-14(12-17(19)23)20-24-6-9-29-20/h11-13,21,26H,2-10H2,1H3.
What are the key properties of 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol?
2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol has a molecular weight of 473.35 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol is sourced from PubChem (CID 54131952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).