5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole

C20H25ClN2O3 — CID 5271218

IUPAC5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C20H25ClN2O3/c1-15-13-17(26-23-15)7-5-3-2-4-6-11-24-19-9-8-16(14-18(19)21)20-22-10-12-25-20/h8-9,13-14H,2-7,10-12H2,1H3
InChIKeyLHFDVHPLPOZTCW-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.99
Rot. Bonds10

About 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole

5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole (PubChem CID 5271218) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole
PubChem CID5271218
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C20H25ClN2O3/c1-15-13-17(26-23-15)7-5-3-2-4-6-11-24-19-9-8-16(14-18(19)21)20-22-10-12-25-20/h8-9,13-14H,2-7,10-12H2,1H3
InChIKeyLHFDVHPLPOZTCW-UHFFFAOYSA-N
XLogP4.99
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole (CID 5271218) is 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2Cl)on1.
What is the InChIKey of 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole?
The InChIKey is LHFDVHPLPOZTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-15-13-17(26-23-15)7-5-3-2-4-6-11-24-19-9-8-16(14-18(19)21)20-22-10-12-25-20/h8-9,13-14H,2-7,10-12H2,1H3.
What are the key properties of 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole?
5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole has a molecular weight of 376.88 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).