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

C18H16N2O5 — CID 58178127

IUPAC2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C18H16N2O5/c1-21-14-4-3-10(5-13(14)19)12-8-20-25-17(12)11-6-15(22-2)18-16(7-11)23-9-24-18/h3-8H,9,19H2,1-2H3
InChIKeyHUSHQKIWDTXROP-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.34
Rot. Bonds4

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

2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline (PubChem CID 58178127) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
PubChem CID58178127
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C18H16N2O5/c1-21-14-4-3-10(5-13(14)19)12-8-20-25-17(12)11-6-15(22-2)18-16(7-11)23-9-24-18/h3-8H,9,19H2,1-2H3
InChIKeyHUSHQKIWDTXROP-UHFFFAOYSA-N
XLogP3.34
TPSA88.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
The IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline (CID 58178127) is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
The canonical SMILES for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline is COc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1N.
What is the InChIKey of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
The InChIKey is HUSHQKIWDTXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-21-14-4-3-10(5-13(14)19)12-8-20-25-17(12)11-6-15(22-2)18-16(7-11)23-9-24-18/h3-8H,9,19H2,1-2H3.
What are the key properties of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline?
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline has a molecular weight of 340.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline is sourced from PubChem (CID 58178127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).