3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole

C22H23NO3S — CID 68958420

IUPAC3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole
SMILESCOCOc1ccc(-c2noc(C3(CSC)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H23NO3S/c1-24-15-25-18-10-8-17(9-11-18)20-19(16-6-4-3-5-7-16)21(26-23-20)22(12-13-22)14-27-2/h3-11H,12-15H2,1-2H3
InChIKeyPTMAAAZJXYRWKT-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.39
Rot. Bonds8

About 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole

3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole (PubChem CID 68958420) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole
PubChem CID68958420
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole
SMILESCOCOc1ccc(-c2noc(C3(CSC)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H23NO3S/c1-24-15-25-18-10-8-17(9-11-18)20-19(16-6-4-3-5-7-16)21(26-23-20)22(12-13-22)14-27-2/h3-11H,12-15H2,1-2H3
InChIKeyPTMAAAZJXYRWKT-UHFFFAOYSA-N
XLogP5.39
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole?
The IUPAC name of 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole (CID 68958420) is 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole?
The canonical SMILES for 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole is COCOc1ccc(-c2noc(C3(CSC)CC3)c2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole?
The InChIKey is PTMAAAZJXYRWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-24-15-25-18-10-8-17(9-11-18)20-19(16-6-4-3-5-7-16)21(26-23-20)22(12-13-22)14-27-2/h3-11H,12-15H2,1-2H3.
What are the key properties of 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole?
3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole has a molecular weight of 381.50 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethoxy)phenyl]-5-[1-(methylsulfanylmethyl)cyclopropyl]-4-phenyl-1,2-oxazole is sourced from PubChem (CID 68958420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).