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

C19H21NO4 — CID 162669735

IUPAC3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCCOc1ccc(C2=NC2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21NO4/c1-5-24-14-8-6-12(7-9-14)17-18(20-17)13-10-15(21-2)19(23-4)16(11-13)22-3/h6-11,18H,5H2,1-4H3
InChIKeyALKXBVDBPKDOFX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.66
Rot. Bonds7

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

3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine (PubChem CID 162669735) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
PubChem CID162669735
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCCOc1ccc(C2=NC2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21NO4/c1-5-24-14-8-6-12(7-9-14)17-18(20-17)13-10-15(21-2)19(23-4)16(11-13)22-3/h6-11,18H,5H2,1-4H3
InChIKeyALKXBVDBPKDOFX-UHFFFAOYSA-N
XLogP3.66
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The IUPAC name of 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine (CID 162669735) is 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine is CCOc1ccc(C2=NC2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The InChIKey is ALKXBVDBPKDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-5-24-14-8-6-12(7-9-14)17-18(20-17)13-10-15(21-2)19(23-4)16(11-13)22-3/h6-11,18H,5H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine has a molecular weight of 327.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine is sourced from PubChem (CID 162669735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).