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

C20H22Cl2N2O2 — CID 515430

IUPAC5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3cccn3C)cc2Cl)on1
InChIInChI=1S/C20H22Cl2N2O2/c1-14-11-16(26-23-14)7-4-3-5-10-25-20-17(21)12-15(13-18(20)22)19-8-6-9-24(19)2/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyPALQAKXTRAWZBP-UHFFFAOYSA-N
MW393.31 g/mol
LogP6.09
Rot. Bonds8

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

5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 515430) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID515430
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3cccn3C)cc2Cl)on1
InChIInChI=1S/C20H22Cl2N2O2/c1-14-11-16(26-23-14)7-4-3-5-10-25-20-17(21)12-15(13-18(20)22)19-8-6-9-24(19)2/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyPALQAKXTRAWZBP-UHFFFAOYSA-N
XLogP6.09
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 56.09
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-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 515430) is 5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3cccn3C)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is PALQAKXTRAWZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-14-11-16(26-23-14)7-4-3-5-10-25-20-17(21)12-15(13-18(20)22)19-8-6-9-24(19)2/h6,8-9,11-13H,3-5,7,10H2,1-2H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 393.31 g/mol, XLogP of 6.09, 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-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).