[4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone

C21H18N2O3 — CID 157012505

IUPAC[4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CC2(COc3ccccc3C2)C1
InChIInChI=1S/C21H18N2O3/c24-20(16-7-5-15(6-8-16)19-10-22-14-26-19)23-11-21(12-23)9-17-3-1-2-4-18(17)25-13-21/h1-8,10,14H,9,11-13H2
InChIKeyJAGHEDGQWXKSCO-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.42
Rot. Bonds2

About [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone

[4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone (PubChem CID 157012505) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone
PubChem CID157012505
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name[4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CC2(COc3ccccc3C2)C1
InChIInChI=1S/C21H18N2O3/c24-20(16-7-5-15(6-8-16)19-10-22-14-26-19)23-11-21(12-23)9-17-3-1-2-4-18(17)25-13-21/h1-8,10,14H,9,11-13H2
InChIKeyJAGHEDGQWXKSCO-UHFFFAOYSA-N
XLogP3.42
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone?
The IUPAC name of [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone (CID 157012505) is [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone.
What is the SMILES notation for [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone?
The canonical SMILES for [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone is O=C(c1ccc(-c2cnco2)cc1)N1CC2(COc3ccccc3C2)C1.
What is the InChIKey of [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone?
The InChIKey is JAGHEDGQWXKSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(16-7-5-15(6-8-16)19-10-22-14-26-19)23-11-21(12-23)9-17-3-1-2-4-18(17)25-13-21/h1-8,10,14H,9,11-13H2.
What are the key properties of [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone?
[4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone has a molecular weight of 346.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-oxazol-5-yl)phenyl]-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylmethanone is sourced from PubChem (CID 157012505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).