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

C24H19ClN2O3 — CID 7488985

IUPAC(3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C24H19ClN2O3/c1-15-11-13-16(14-12-15)26-23(28)20-21(18-9-5-6-10-19(18)25)27(30-22(20)24(26)29)17-7-3-2-4-8-17/h2-14,20-22H,1H3/t20-,21+,22+/m0/s1
InChIKeyCNTPOBMIWIPEHC-BHDDXSALSA-N
MW418.88 g/mol
LogP4.70
Rot. Bonds3

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

(3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7488985) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-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-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7488985
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C24H19ClN2O3/c1-15-11-13-16(14-12-15)26-23(28)20-21(18-9-5-6-10-19(18)25)27(30-22(20)24(26)29)17-7-3-2-4-8-17/h2-14,20-22H,1H3/t20-,21+,22+/m0/s1
InChIKeyCNTPOBMIWIPEHC-BHDDXSALSA-N
XLogP4.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-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-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7488985) is (3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-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-chlorophenyl)-5-(4-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-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1.
What is the InChIKey of (3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CNTPOBMIWIPEHC-BHDDXSALSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-15-11-13-16(14-12-15)26-23(28)20-21(18-9-5-6-10-19(18)25)27(30-22(20)24(26)29)17-7-3-2-4-8-17/h2-14,20-22H,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 418.88 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7488985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).