3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine

C18H18FNO4 — CID 162646479

IUPAC3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1ccc(C2=NC2c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H18FNO4/c1-21-13-6-5-10(7-12(13)19)16-17(20-16)11-8-14(22-2)18(24-4)15(9-11)23-3/h5-9,17H,1-4H3
InChIKeyYTTOQWJTXBFTMO-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.40
Rot. Bonds6

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

3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine (PubChem CID 162646479) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
PubChem CID162646479
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1ccc(C2=NC2c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C18H18FNO4/c1-21-13-6-5-10(7-12(13)19)16-17(20-16)11-8-14(22-2)18(24-4)15(9-11)23-3/h5-9,17H,1-4H3
InChIKeyYTTOQWJTXBFTMO-UHFFFAOYSA-N
XLogP3.40
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine with MolForge

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Related Compounds

Methyl 5-(3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733348
2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162649376
3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162650401
3-phenyl-2-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162651570
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162651791
3-(4-methoxy-3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162655835
2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162658178
3-(4-ethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162669735
2-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162669905
2-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162673167
3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine
CID 162675570
5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole
CID 49865894

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine (CID 162646479) is 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine is COc1ccc(C2=NC2c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
The InChIKey is YTTOQWJTXBFTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-21-13-6-5-10(7-12(13)19)16-17(20-16)11-8-14(22-2)18(24-4)15(9-11)23-3/h5-9,17H,1-4H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine?
3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine has a molecular weight of 331.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-azirine is sourced from PubChem (CID 162646479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).