3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole

C18H17NO4 — CID 66929883

IUPAC3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2conc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H17NO4/c1-20-15-9-13(10-16(21-2)18(15)22-3)14-11-23-19-17(14)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyMJWDAVWGCFPEGJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.03
Rot. Bonds5

About 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole

3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 66929883) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID66929883
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2conc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H17NO4/c1-20-15-9-13(10-16(21-2)18(15)22-3)14-11-23-19-17(14)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyMJWDAVWGCFPEGJ-UHFFFAOYSA-N
XLogP4.03
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 66929883) is 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(-c2conc2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is MJWDAVWGCFPEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-20-15-9-13(10-16(21-2)18(15)22-3)14-11-23-19-17(14)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 311.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 66929883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).