(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

C21H20Cl2N2O3 — CID 7514044

IUPAC(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
SMILESCCCC[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C21H20Cl2N2O3/c1-2-3-9-17-18-19(28-25(17)13-7-5-4-6-8-13)21(27)24(20(18)26)14-10-11-15(22)16(23)12-14/h4-8,10-12,17-19H,2-3,9H2,1H3/t17-,18-,19+/m1/s1
InChIKeyHKJYIXSCILEBFO-QRVBRYPASA-N
MW419.31 g/mol
LogP4.86
Rot. Bonds5

About (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

(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 (PubChem CID 7514044) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7514044
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name(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
SMILESCCCC[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C21H20Cl2N2O3/c1-2-3-9-17-18-19(28-25(17)13-7-5-4-6-8-13)21(27)24(20(18)26)14-10-11-15(22)16(23)12-14/h4-8,10-12,17-19H,2-3,9H2,1H3/t17-,18-,19+/m1/s1
InChIKeyHKJYIXSCILEBFO-QRVBRYPASA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.86
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

(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
(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
(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
(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
(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,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,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6577605
(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6588604
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2ON1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is HKJYIXSCILEBFO-QRVBRYPASA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-2-3-9-17-18-19(28-25(17)13-7-5-4-6-8-13)21(27)24(20(18)26)14-10-11-15(22)16(23)12-14/h4-8,10-12,17-19H,2-3,9H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.31 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7514044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).