4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid

C24H16Cl2N2O5 — CID 4662242

IUPAC4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc(Cl)cc4Cl)C3C2=O)cc1
InChIInChI=1S/C24H16Cl2N2O5/c25-14-8-11-17(18(26)12-14)20-19-21(33-28(20)16-4-2-1-3-5-16)23(30)27(22(19)29)15-9-6-13(7-10-15)24(31)32/h1-12,19-21H,(H,31,32)
InChIKeyKJZMNYXRTYALDE-UHFFFAOYSA-N
MW483.31 g/mol
LogP4.74
Rot. Bonds4

About 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid

4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (PubChem CID 4662242) has the molecular formula C24H16Cl2N2O5 and a molecular weight of 483.31 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
PubChem CID4662242
Molecular FormulaC24H16Cl2N2O5
Molecular Weight483.31 g/mol
Exact Mass482.04
IUPAC Name4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc(Cl)cc4Cl)C3C2=O)cc1
InChIInChI=1S/C24H16Cl2N2O5/c25-14-8-11-17(18(26)12-14)20-19-21(33-28(20)16-4-2-1-3-5-16)23(30)27(22(19)29)15-9-6-13(7-10-15)24(31)32/h1-12,19-21H,(H,31,32)
InChIKeyKJZMNYXRTYALDE-UHFFFAOYSA-N
XLogP4.74
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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,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
(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
(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
(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6584687
4-[(3R,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 100822641
(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
4-[(3R,3aS,6aR)-3-(3-chlorophenyl)-2-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70697116
(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98170316
(3S,3aS,6aS)-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557217
(3S,3aS,6aR)-3-(2-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587084

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (CID 4662242) is 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc(Cl)cc4Cl)C3C2=O)cc1.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
The InChIKey is KJZMNYXRTYALDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O5/c25-14-8-11-17(18(26)12-14)20-19-21(33-28(20)16-4-2-1-3-5-16)23(30)27(22(19)29)15-9-6-13(7-10-15)24(31)32/h1-12,19-21H,(H,31,32).
What are the key properties of 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid has a molecular weight of 483.31 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is sourced from PubChem (CID 4662242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).