[2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate

C19H16FNO3 — CID 132577497

IUPAC[2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate
SMILESCCCC(=O)OC1(C(=O)c2ccc(F)cc2)N=C1c1ccccc1
InChIInChI=1S/C19H16FNO3/c1-2-6-16(22)24-19(17(21-19)13-7-4-3-5-8-13)18(23)14-9-11-15(20)12-10-14/h3-5,7-12H,2,6H2,1H3
InChIKeyILGKAYDVDAXLTQ-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.55
Rot. Bonds6

About [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate

[2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate (PubChem CID 132577497) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate.

Molecular Properties

Compound Name[2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate
PubChem CID132577497
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name[2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate
SMILESCCCC(=O)OC1(C(=O)c2ccc(F)cc2)N=C1c1ccccc1
InChIInChI=1S/C19H16FNO3/c1-2-6-16(22)24-19(17(21-19)13-7-4-3-5-8-13)18(23)14-9-11-15(20)12-10-14/h3-5,7-12H,2,6H2,1H3
InChIKeyILGKAYDVDAXLTQ-UHFFFAOYSA-N
XLogP3.55
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate?
The IUPAC name of [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate (CID 132577497) is [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate.
What is the SMILES notation for [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate?
The canonical SMILES for [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate is CCCC(=O)OC1(C(=O)c2ccc(F)cc2)N=C1c1ccccc1.
What is the InChIKey of [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate?
The InChIKey is ILGKAYDVDAXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3/c1-2-6-16(22)24-19(17(21-19)13-7-4-3-5-8-13)18(23)14-9-11-15(20)12-10-14/h3-5,7-12H,2,6H2,1H3.
What are the key properties of [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate?
[2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate has a molecular weight of 325.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorobenzoyl)-3-phenylazirin-2-yl] butanoate is sourced from PubChem (CID 132577497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).