2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C21H21N3O5 — CID 5015873

IUPAC2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESCC(c1ccccc1)N1C(=O)C2ON(CC(N)=O)C(c3ccc(O)cc3)C2C1=O
InChIInChI=1S/C21H21N3O5/c1-12(13-5-3-2-4-6-13)24-20(27)17-18(14-7-9-15(25)10-8-14)23(11-16(22)26)29-19(17)21(24)28/h2-10,12,17-19,25H,11H2,1H3,(H2,22,26)
InChIKeyFOEWNTXVJVGTOX-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.28
Rot. Bonds5

About 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 5015873) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
PubChem CID5015873
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESCC(c1ccccc1)N1C(=O)C2ON(CC(N)=O)C(c3ccc(O)cc3)C2C1=O
InChIInChI=1S/C21H21N3O5/c1-12(13-5-3-2-4-6-13)24-20(27)17-18(14-7-9-15(25)10-8-14)23(11-16(22)26)29-19(17)21(24)28/h2-10,12,17-19,25H,11H2,1H3,(H2,22,26)
InChIKeyFOEWNTXVJVGTOX-UHFFFAOYSA-N
XLogP1.28
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859666
2-[3-(3,5-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859452
2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3330216
2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859471
2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 4985476
2-(4,6-dioxo-5-phenyl-3-quinolin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)acetamide
CID 3573183
2-[5-(3-chloro-4-methylphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3858600
2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702004
3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide
CID 3750242
3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 93051887
3-[(1R,3R,3aR,6aR)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100850611
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 5015873) is 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is CC(c1ccccc1)N1C(=O)C2ON(CC(N)=O)C(c3ccc(O)cc3)C2C1=O.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The InChIKey is FOEWNTXVJVGTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12(13-5-3-2-4-6-13)24-20(27)17-18(14-7-9-15(25)10-8-14)23(11-16(22)26)29-19(17)21(24)28/h2-10,12,17-19,25H,11H2,1H3,(H2,22,26).
What are the key properties of 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 395.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)-4,6-dioxo-5-(1-phenylethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 5015873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).