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

C21H20Cl2N2O3 — CID 3790692

IUPAC5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(C)CC1C2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H20Cl2N2O3/c1-12(2)11-16-17-19(28-25(16)13-7-4-3-5-8-13)21(27)24(20(17)26)18-14(22)9-6-10-15(18)23/h3-10,12,16-17,19H,11H2,1-2H3
InChIKeyKAEVMPMHCQRLOG-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.72
Rot. Bonds4

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

5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3790692) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3790692
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(C)CC1C2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H20Cl2N2O3/c1-12(2)11-16-17-19(28-25(16)13-7-4-3-5-8-13)21(27)24(20(17)26)18-14(22)9-6-10-15(18)23/h3-10,12,16-17,19H,11H2,1-2H3
InChIKeyKAEVMPMHCQRLOG-UHFFFAOYSA-N
XLogP4.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.72
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,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
(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906959
(3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906960
5-(4-chlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3729010
(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,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
(3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353859
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27829950
(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472192
(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98162748
(3R,3aR,6aS)-3-(2-methylpropyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7493390
(3S,3aR,6aS)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11905694

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3790692) is 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(C)CC1C2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C2ON1c1ccccc1.
What is the InChIKey of 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KAEVMPMHCQRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-12(2)11-16-17-19(28-25(16)13-7-4-3-5-8-13)21(27)24(20(17)26)18-14(22)9-6-10-15(18)23/h3-10,12,16-17,19H,11H2,1-2H3.
What are the key properties of 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-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 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3790692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).