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

C18H18FNO4 — CID 162658178

IUPAC2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1ccc(C2N=C2c2cc(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/h5-9,16H,1-4H3
InChIKeyRDFYGDOJYDNFEK-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.40
Rot. Bonds6

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

2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine (PubChem CID 162658178) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
PubChem CID162658178
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1ccc(C2N=C2c2cc(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/h5-9,16H,1-4H3
InChIKeyRDFYGDOJYDNFEK-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine (CID 162658178) is 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine is COc1ccc(C2N=C2c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
The InChIKey is RDFYGDOJYDNFEK-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/h5-9,16H,1-4H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
2-(3-fluoro-4-methoxyphenyl)-3-(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 2-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine is sourced from PubChem (CID 162658178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).