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

C20H21Cl2NO3 — CID 515428

IUPAC5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(C)o3)cc2Cl)on1
InChIInChI=1S/C20H21Cl2NO3/c1-13-10-16(26-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)25-19/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyLEUMCJOLXLTOSK-UHFFFAOYSA-N
MW394.30 g/mol
LogP6.65
Rot. Bonds8

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

5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 515428) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID515428
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(C)o3)cc2Cl)on1
InChIInChI=1S/C20H21Cl2NO3/c1-13-10-16(26-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)25-19/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyLEUMCJOLXLTOSK-UHFFFAOYSA-N
XLogP6.65
TPSA48.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 56.65
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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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 515428) is 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3ccc(C)o3)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is LEUMCJOLXLTOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-13-10-16(26-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)25-19/h7-8,10-12H,3-6,9H2,1-2H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 394.30 g/mol, XLogP of 6.65, 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-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).