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

C22H22ClN3O5 — CID 3858600

IUPAC2-[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
SMILESCc1ccc(N2C(=O)C3ON(CC(N)=O)C(c4cc(C)c(O)c(C)c4)C3C2=O)cc1Cl
InChIInChI=1S/C22H22ClN3O5/c1-10-4-5-14(8-15(10)23)26-21(29)17-18(13-6-11(2)19(28)12(3)7-13)25(9-16(24)27)31-20(17)22(26)30/h4-8,17-18,20,28H,9H2,1-3H3,(H2,24,27)
InChIKeyCOPXXANCCKRLQI-UHFFFAOYSA-N
MW443.89 g/mol
LogP2.30
Rot. Bonds4

About 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

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 (PubChem CID 3858600) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID3858600
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name2-[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
SMILESCc1ccc(N2C(=O)C3ON(CC(N)=O)C(c4cc(C)c(O)c(C)c4)C3C2=O)cc1Cl
InChIInChI=1S/C22H22ClN3O5/c1-10-4-5-14(8-15(10)23)26-21(29)17-18(13-6-11(2)19(28)12(3)7-13)25(9-16(24)27)31-20(17)22(26)30/h4-8,17-18,20,28H,9H2,1-3H3,(H2,24,27)
InChIKeyCOPXXANCCKRLQI-UHFFFAOYSA-N
XLogP2.30
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702006
2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3458284
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-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-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702008
(3R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347256
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-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3330216
(3R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98346232
2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3726912
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C3ON(CC(N)=O)C(c4cc(C)c(O)c(C)c4)C3C2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is COPXXANCCKRLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-10-4-5-14(8-15(10)23)26-21(29)17-18(13-6-11(2)19(28)12(3)7-13)25(9-16(24)27)31-20(17)22(26)30/h4-8,17-18,20,28H,9H2,1-3H3,(H2,24,27).
What are the key properties of 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?
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 has a molecular weight of 443.89 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3858600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).