(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H18ClN3O5 — CID 1423157

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

(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1423157) has the molecular formula C27H18ClN3O5 and a molecular weight of 499.91 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 1423157
• Molecular Formula: C27H18ClN3O5
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.09
• IUPAC Name: (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C27H18ClN3O5/c28-21-14-13-18(31(34)35)15-20(21)24-23-25(36-30(24)17-9-2-1-3-10-17)27(33)29(26(23)32)22-12-6-8-16-7-4-5-11-19(16)22/h1-15,23-25H/t23-,24-,25+/m1/s1
• InChIKey: DBBQJJJRVZFRHU-SDHSZQHLSA-N
• XLogP: 5.45
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1423157) is (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1c1cccc2ccccc12.

What is the InChIKey of (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is DBBQJJJRVZFRHU-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H18ClN3O5/c28-21-14-13-18(31(34)35)15-20(21)24-23-25(36-30(24)17-9-2-1-3-10-17)27(33)29(26(23)32)22-12-6-8-16-7-4-5-11-19(16)22/h1-15,23-25H/t23-,24-,25+/m1/s1.

What are the key properties of (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 499.91 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1423157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).