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

C21H22Cl2N2O2 — CID 15954778

IUPAC5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ncccc3C)cc2Cl)on1
InChIInChI=1S/C21H22Cl2N2O2/c1-14-7-6-9-24-20(14)16-12-18(22)21(19(23)13-16)26-10-5-3-4-8-17-11-15(2)25-27-17/h6-7,9,11-13H,3-5,8,10H2,1-2H3
InChIKeyPXKWDXZXPHFZTQ-UHFFFAOYSA-N
MW405.33 g/mol
LogP6.45
Rot. Bonds8

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

5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 15954778) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID15954778
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ncccc3C)cc2Cl)on1
InChIInChI=1S/C21H22Cl2N2O2/c1-14-7-6-9-24-20(14)16-12-18(22)21(19(23)13-16)26-10-5-3-4-8-17-11-15(2)25-27-17/h6-7,9,11-13H,3-5,8,10H2,1-2H3
InChIKeyPXKWDXZXPHFZTQ-UHFFFAOYSA-N
XLogP6.45
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 56.45
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-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 15954778) is 5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3ncccc3C)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is PXKWDXZXPHFZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c1-14-7-6-9-24-20(14)16-12-18(22)21(19(23)13-16)26-10-5-3-4-8-17-11-15(2)25-27-17/h6-7,9,11-13H,3-5,8,10H2,1-2H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 405.33 g/mol, XLogP of 6.45, 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-(3-methyl-2-pyridinyl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 15954778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).