(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H13ClN2O3 — CID 98327636

IUPAC(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C21H13ClN2O3/c22-15-8-5-13(6-9-15)18-17-19(27-23-18)21(26)24(20(17)25)16-10-7-12-3-1-2-4-14(12)11-16/h1-11,17,19H/t17-,19+/m0/s1
InChIKeyDVUPAHROSSIUSQ-PKOBYXMFSA-N
MW376.80 g/mol
LogP3.79
Rot. Bonds2

About (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98327636) has the molecular formula C21H13ClN2O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98327636
Molecular FormulaC21H13ClN2O3
Molecular Weight376.80 g/mol
Exact Mass376.06
IUPAC Name(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C21H13ClN2O3/c22-15-8-5-13(6-9-15)18-17-19(27-23-18)21(26)24(20(17)25)16-10-7-12-3-1-2-4-14(12)11-16/h1-11,17,19H/t17-,19+/m0/s1
InChIKeyDVUPAHROSSIUSQ-PKOBYXMFSA-N
XLogP3.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.79
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 (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98327636) is (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2C(=O)N1c1ccc2ccccc2c1.
What is the InChIKey of (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DVUPAHROSSIUSQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H13ClN2O3/c22-15-8-5-13(6-9-15)18-17-19(27-23-18)21(26)24(20(17)25)16-10-7-12-3-1-2-4-14(12)11-16/h1-11,17,19H/t17-,19+/m0/s1.
What are the key properties of (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 376.80 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98327636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).