(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H20N2O4 — CID 7441521

IUPAC(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3O)N(c3ccccc3)O[C@H]2C1=O
InChIInChI=1S/C24H20N2O4/c1-15-9-5-7-13-18(15)25-23(28)20-21(17-12-6-8-14-19(17)27)26(30-22(20)24(25)29)16-10-3-2-4-11-16/h2-14,20-22,27H,1H3/t20-,21+,22+/m0/s1
InChIKeyVXCHZEGCOJVBAY-BHDDXSALSA-N
MW400.43 g/mol
LogP3.75
Rot. Bonds3

About (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7441521) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7441521
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3O)N(c3ccccc3)O[C@H]2C1=O
InChIInChI=1S/C24H20N2O4/c1-15-9-5-7-13-18(15)25-23(28)20-21(17-12-6-8-14-19(17)27)26(30-22(20)24(25)29)16-10-3-2-4-11-16/h2-14,20-22,27H,1H3/t20-,21+,22+/m0/s1
InChIKeyVXCHZEGCOJVBAY-BHDDXSALSA-N
XLogP3.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,6aR)-3,5-bis(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2044007
(3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98355264
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420762
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420763
(3R,3aR,6aS)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903540
(3R,3aS,6aR)-3-(2-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509568
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7431798
(3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98355287
(3S,3aS,6aR)-5-(3-chlorophenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6585202
(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707752
(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580763
(3R,3aS,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7559997

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7441521) is (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3O)N(c3ccccc3)O[C@H]2C1=O.
What is the InChIKey of (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VXCHZEGCOJVBAY-BHDDXSALSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-15-9-5-7-13-18(15)25-23(28)20-21(17-12-6-8-14-19(17)27)26(30-22(20)24(25)29)16-10-3-2-4-11-16/h2-14,20-22,27H,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 400.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7441521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).