5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

C19H18Cl3NO3 — CID 515429

IUPAC5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(Cl)o3)cc2Cl)on1
InChIInChI=1S/C19H18Cl3NO3/c1-12-9-14(26-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)25-17/h6-7,9-11H,2-5,8H2,1H3
InChIKeyHRTKULDTSMMAAK-UHFFFAOYSA-N
MW414.72 g/mol
LogP7.00
Rot. Bonds8

About 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 515429) has the molecular formula C19H18Cl3NO3 and a molecular weight of 414.72 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID515429
Molecular FormulaC19H18Cl3NO3
Molecular Weight414.72 g/mol
Exact Mass413.04
IUPAC Name5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(Cl)o3)cc2Cl)on1
InChIInChI=1S/C19H18Cl3NO3/c1-12-9-14(26-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)25-17/h6-7,9-11H,2-5,8H2,1H3
InChIKeyHRTKULDTSMMAAK-UHFFFAOYSA-N
XLogP7.00
TPSA48.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-(2-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole
CID 1788
Win 56291
CID 129539
Win 54954
CID 441048
5-{5-[2,6-Dichloro-4-(2-furanyl)phenoxy]pentyl}-3-methylisoxazole
CID 515426
Isoxazole, 5-(4-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)butyl)-3-methyl-
CID 5271216
Isoxazole, 5-(6-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)hexyl)-3-methyl-
CID 5271217
Isoxazole, 5-(7-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl-
CID 5271218
5-[5-[2-Chloro-4-(4,5-dihydrooxazol-2-yl)-6-methyl-phenoxy]pentyl]-3-methyl-isoxazole
CID 5271691
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
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
5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
CID 5289564
5-[7-[2-chloro-4-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole
CID 10453027

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 515429) is 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3ccc(Cl)o3)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is HRTKULDTSMMAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO3/c1-12-9-14(26-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)25-17/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 414.72 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).