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

C25H21ClN2O4 — CID 124711643

IUPAC(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15-6-3-4-9-20(15)28-22(16-10-12-19(31-2)13-11-16)21-23(32-28)25(30)27(24(21)29)18-8-5-7-17(26)14-18/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyMXDJBYWEIIEIQR-ZRBLBEILSA-N
MW448.91 g/mol
LogP4.71
Rot. Bonds4

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

(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124711643) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID124711643
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15-6-3-4-9-20(15)28-22(16-10-12-19(31-2)13-11-16)21-23(32-28)25(30)27(24(21)29)18-8-5-7-17(26)14-18/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyMXDJBYWEIIEIQR-ZRBLBEILSA-N
XLogP4.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6551816
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384659
(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51492075
3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3312508
(3R,3aR,6aR)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349892
(3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6973211
(3R,3aS,6aS)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11887682
(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27817606
(3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98148541
(3R,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587836
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23994093
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124711643) is (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1.
What is the InChIKey of (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is MXDJBYWEIIEIQR-ZRBLBEILSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-6-3-4-9-20(15)28-22(16-10-12-19(31-2)13-11-16)21-23(32-28)25(30)27(24(21)29)18-8-5-7-17(26)14-18/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 448.91 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124711643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).