3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C24H21NO2 — CID 59117461

IUPAC3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CCC2(c3ccc(-c4ccccc4)cc3)OCC(c3ccccc3)N12
InChIInChI=1S/C24H21NO2/c26-23-15-16-24(25(23)22(17-27-24)20-9-5-2-6-10-20)21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-14,22H,15-17H2
InChIKeyWBEZAVCSCWHILC-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.90
Rot. Bonds3

About 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 59117461) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID59117461
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CCC2(c3ccc(-c4ccccc4)cc3)OCC(c3ccccc3)N12
InChIInChI=1S/C24H21NO2/c26-23-15-16-24(25(23)22(17-27-24)20-9-5-2-6-10-20)21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-14,22H,15-17H2
InChIKeyWBEZAVCSCWHILC-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
Pyrrolo(2,1-b)oxazol-5-one, 2,3,5,6,7,7a-hexahydro-7a-phenyl-
CID 201901
(3S)-3-methyl-9b-phenyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-one
CID 455114
Thiazoloisoindol-5-one deriv. 42
CID 455115
(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
Isoindolinone scaffold, 20
CID 16090437
(2R,9bR)-2-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]oxazol-5-one
CID 5327602
Thiazoloisoindol-5-one deriv. 40
CID 5327603
3-phenyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 3692665
(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10569277
(2S,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10641021
3-benzyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 14320792

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 59117461) is 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CCC2(c3ccc(-c4ccccc4)cc3)OCC(c3ccccc3)N12.
What is the InChIKey of 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is WBEZAVCSCWHILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c26-23-15-16-24(25(23)22(17-27-24)20-9-5-2-6-10-20)21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-14,22H,15-17H2.
What are the key properties of 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 355.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 59117461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).