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

C19H15Cl3N2O3 — CID 23732693

IUPAC2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)C2ON(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3Cl)C2C1=O
InChIInChI=1S/C19H15Cl3N2O3/c1-2-23-18(25)15-16(13-8-5-11(21)9-14(13)22)24(27-17(15)19(23)26)12-6-3-10(20)4-7-12/h3-9,15-17H,2H2,1H3
InChIKeyGDGGDYSLNZWKNG-UHFFFAOYSA-N
MW425.70 g/mol
LogP4.51
Rot. Bonds3

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

2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23732693) has the molecular formula C19H15Cl3N2O3 and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID23732693
Molecular FormulaC19H15Cl3N2O3
Molecular Weight425.70 g/mol
Exact Mass424.01
IUPAC Name2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)C2ON(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3Cl)C2C1=O
InChIInChI=1S/C19H15Cl3N2O3/c1-2-23-18(25)15-16(13-8-5-11(21)9-14(13)22)24(27-17(15)19(23)26)12-6-3-10(20)4-7-12/h3-9,15-17H,2H2,1H3
InChIKeyGDGGDYSLNZWKNG-UHFFFAOYSA-N
XLogP4.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.70
LogP ≤ 54.51
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 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 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) is 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCN1C(=O)C2ON(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3Cl)C2C1=O.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GDGGDYSLNZWKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O3/c1-2-23-18(25)15-16(13-8-5-11(21)9-14(13)22)24(27-17(15)19(23)26)12-6-3-10(20)4-7-12/h3-9,15-17H,2H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 425.70 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23732693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).