5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline

C18H16N2O4 — CID 58178009

IUPAC5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
SMILESCOc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)c(N)c1
InChIInChI=1S/C18H16N2O4/c1-10-5-11(6-16-18(10)23-9-22-16)17-14(8-24-20-17)13-4-3-12(21-2)7-15(13)19/h3-8H,9,19H2,1-2H3
InChIKeyFIAIMUYPEMXIQP-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.64
Rot. Bonds3

About 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline

5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline (PubChem CID 58178009) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline.

Molecular Properties

Compound Name5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
PubChem CID58178009
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
SMILESCOc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)c(N)c1
InChIInChI=1S/C18H16N2O4/c1-10-5-11(6-16-18(10)23-9-22-16)17-14(8-24-20-17)13-4-3-12(21-2)7-15(13)19/h3-8H,9,19H2,1-2H3
InChIKeyFIAIMUYPEMXIQP-UHFFFAOYSA-N
XLogP3.64
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
The IUPAC name of 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline (CID 58178009) is 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline.
What is the SMILES notation for 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
The canonical SMILES for 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline is COc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)c(N)c1.
What is the InChIKey of 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
The InChIKey is FIAIMUYPEMXIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-10-5-11(6-16-18(10)23-9-22-16)17-14(8-24-20-17)13-4-3-12(21-2)7-15(13)19/h3-8H,9,19H2,1-2H3.
What are the key properties of 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline has a molecular weight of 324.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline is sourced from PubChem (CID 58178009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).