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

C23H24Cl2N2O3 — CID 98073561

IUPAC(3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O3/c1-2-3-4-8-11-19-20-21(30-27(19)16-12-13-17(24)18(25)14-16)23(29)26(22(20)28)15-9-6-5-7-10-15/h5-7,9-10,12-14,19-21H,2-4,8,11H2,1H3/t19-,20-,21-/m0/s1
InChIKeyQNXQIEXQGLIJBX-ACRUOGEOSA-N
MW447.36 g/mol
LogP5.64
Rot. Bonds7

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

(3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98073561) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98073561
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name(3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O3/c1-2-3-4-8-11-19-20-21(30-27(19)16-12-13-17(24)18(25)14-16)23(29)26(22(20)28)15-9-6-5-7-10-15/h5-7,9-10,12-14,19-21H,2-4,8,11H2,1H3/t19-,20-,21-/m0/s1
InChIKeyQNXQIEXQGLIJBX-ACRUOGEOSA-N
XLogP5.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aS)-3-butyl-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7514044
(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7471833
(3R,3aS,6aR)-3-butyl-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100822133
(3R,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100820851
(3S,3aR,6aS)-5-(2,6-dichlorophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7461077
5-(4-chlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3729010
(3R,3aS,6aS)-5-(3,4-dichlorophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524882
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481344
(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27791823
(3R,3aR,6aR)-2-phenyl-3-propyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27843557
3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5138870
(3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580558

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98073561) is (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is QNXQIEXQGLIJBX-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c1-2-3-4-8-11-19-20-21(30-27(19)16-12-13-17(24)18(25)14-16)23(29)26(22(20)28)15-9-6-5-7-10-15/h5-7,9-10,12-14,19-21H,2-4,8,11H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 447.36 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98073561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).