3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H26N2O4 — CID 5058501

IUPAC3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C3ON(c4ccccc4)C(c4ccc(O)cc4)C3(C)C2=O)c(C)c1
InChIInChI=1S/C27H26N2O4/c1-16-14-17(2)22(18(3)15-16)28-25(31)24-27(4,26(28)32)23(19-10-12-21(30)13-11-19)29(33-24)20-8-6-5-7-9-20/h5-15,23-24,30H,1-4H3
InChIKeyQMVPIMFSWQKPND-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.76
Rot. Bonds3

About 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5058501) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID5058501
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C3ON(c4ccccc4)C(c4ccc(O)cc4)C3(C)C2=O)c(C)c1
InChIInChI=1S/C27H26N2O4/c1-16-14-17(2)22(18(3)15-16)28-25(31)24-27(4,26(28)32)23(19-10-12-21(30)13-11-19)29(33-24)20-8-6-5-7-9-20/h5-15,23-24,30H,1-4H3
InChIKeyQMVPIMFSWQKPND-UHFFFAOYSA-N
XLogP4.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5058501) is 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc(C)c(N2C(=O)C3ON(c4ccccc4)C(c4ccc(O)cc4)C3(C)C2=O)c(C)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is QMVPIMFSWQKPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-16-14-17(2)22(18(3)15-16)28-25(31)24-27(4,26(28)32)23(19-10-12-21(30)13-11-19)29(33-24)20-8-6-5-7-9-20/h5-15,23-24,30H,1-4H3.
What are the key properties of 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 442.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5058501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).