3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine

C18H19NO3 — CID 162650401

IUPAC3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1cc(C2N=C2c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO3/c1-11-5-7-12(8-6-11)16-17(19-16)13-9-14(20-2)18(22-4)15(10-13)21-3/h5-10,17H,1-4H3
InChIKeyRRQHTFYHUIUZQU-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.56
Rot. Bonds5

About 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine

3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine (PubChem CID 162650401) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
PubChem CID162650401
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1cc(C2N=C2c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO3/c1-11-5-7-12(8-6-11)16-17(19-16)13-9-14(20-2)18(22-4)15(10-13)21-3/h5-10,17H,1-4H3
InChIKeyRRQHTFYHUIUZQU-UHFFFAOYSA-N
XLogP3.56
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The IUPAC name of 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine (CID 162650401) is 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine.
What is the SMILES notation for 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The canonical SMILES for 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine is COc1cc(C2N=C2c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The InChIKey is RRQHTFYHUIUZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-5-7-12(8-6-11)16-17(19-16)13-9-14(20-2)18(22-4)15(10-13)21-3/h5-10,17H,1-4H3.
What are the key properties of 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine has a molecular weight of 297.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine is sourced from PubChem (CID 162650401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).