(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H16Cl2N2O3 — CID 7344017

IUPAC(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C19H16Cl2N2O3/c1-2-22-18(24)15-16(13-9-8-11(20)10-14(13)21)23(26-17(15)19(22)25)12-6-4-3-5-7-12/h3-10,15-17H,2H2,1H3/t15-,16+,17-/m1/s1
InChIKeyKGNXBHGLNZOQOK-IXDOHACOSA-N
MW391.25 g/mol
LogP3.86
Rot. Bonds3

About (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7344017) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7344017
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C19H16Cl2N2O3/c1-2-22-18(24)15-16(13-9-8-11(20)10-14(13)21)23(26-17(15)19(22)25)12-6-4-3-5-7-12/h3-10,15-17H,2H2,1H3/t15-,16+,17-/m1/s1
InChIKeyKGNXBHGLNZOQOK-IXDOHACOSA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344020
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23732693
(3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42353623
(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354502
(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586799
3-(2,4-dichlorophenyl)-5-(3,5-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4294644
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896895
(3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98355287
(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100885821
(3S,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51670399
(3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6585866
(3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27795827

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7344017) is (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCN1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KGNXBHGLNZOQOK-IXDOHACOSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-2-22-18(24)15-16(13-9-8-11(20)10-14(13)21)23(26-17(15)19(22)25)12-6-4-3-5-7-12/h3-10,15-17H,2H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 391.25 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7344017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).