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

C24H19ClN2O4 — CID 51459346

IUPAC(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O4/c1-30-19-13-11-18(12-14-19)27-21(15-5-3-2-4-6-15)20-22(31-27)24(29)26(23(20)28)17-9-7-16(25)8-10-17/h2-14,20-22H,1H3/t20-,21-,22-/m1/s1
InChIKeyBFWHVTSVWUKBED-YPAWHYETSA-N
MW434.88 g/mol
LogP4.40
Rot. Bonds4

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

(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51459346) has the molecular formula C24H19ClN2O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID51459346
Molecular FormulaC24H19ClN2O4
Molecular Weight434.88 g/mol
Exact Mass434.10
IUPAC Name(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O4/c1-30-19-13-11-18(12-14-19)27-21(15-5-3-2-4-6-15)20-22(31-27)24(29)26(23(20)28)17-9-7-16(25)8-10-17/h2-14,20-22H,1H3/t20-,21-,22-/m1/s1
InChIKeyBFWHVTSVWUKBED-YPAWHYETSA-N
XLogP4.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27794641
(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
(3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11918404
(3S,3aR,6aS)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903550
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711419
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(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-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131611
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
(3S,3aR,6aR)-3-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958607

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51459346) is (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is BFWHVTSVWUKBED-YPAWHYETSA-N. The full InChI is InChI=1S/C24H19ClN2O4/c1-30-19-13-11-18(12-14-19)27-21(15-5-3-2-4-6-15)20-22(31-27)24(29)26(23(20)28)17-9-7-16(25)8-10-17/h2-14,20-22H,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 434.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51459346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).