2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine

C19H23NO4 — CID 175257882

IUPAC2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine
SMILESCCOc1ccc(C2NC2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H23NO4/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/h6-11,17-18,20H,5H2,1-4H3
InChIKeyBOGGJXRSUGNIGR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.50
Rot. Bonds7

About 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine

2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine (PubChem CID 175257882) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine
PubChem CID175257882
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine
SMILESCCOc1ccc(C2NC2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H23NO4/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/h6-11,17-18,20H,5H2,1-4H3
InChIKeyBOGGJXRSUGNIGR-UHFFFAOYSA-N
XLogP3.50
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
The IUPAC name of 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine (CID 175257882) is 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine is CCOc1ccc(C2NC2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
The InChIKey is BOGGJXRSUGNIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/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/h6-11,17-18,20H,5H2,1-4H3.
What are the key properties of 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine?
2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine has a molecular weight of 329.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)aziridine is sourced from PubChem (CID 175257882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).