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

C24H16ClFN2O5 — CID 100822641

IUPAC4-[(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
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c(F)cccc3Cl)C2=O)cc1
InChIInChI=1S/C24H16ClFN2O5/c25-16-7-4-8-17(26)18(16)20-19-21(33-28(20)15-5-2-1-3-6-15)23(30)27(22(19)29)14-11-9-13(10-12-14)24(31)32/h1-12,19-21H,(H,31,32)/t19-,20-,21+/m0/s1
InChIKeyMXXPUJAGPGEIGE-PCCBWWKXSA-N
MW466.85 g/mol
LogP4.23
Rot. Bonds4

About 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

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 (PubChem CID 100822641) has the molecular formula C24H16ClFN2O5 and a molecular weight of 466.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID100822641
Molecular FormulaC24H16ClFN2O5
Molecular Weight466.85 g/mol
Exact Mass466.07
IUPAC Name4-[(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
SMILESO=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c(F)cccc3Cl)C2=O)cc1
InChIInChI=1S/C24H16ClFN2O5/c25-16-7-4-8-17(26)18(16)20-19-21(33-28(20)15-5-2-1-3-6-15)23(30)27(22(19)29)14-11-9-13(10-12-14)24(31)32/h1-12,19-21H,(H,31,32)/t19-,20-,21+/m0/s1
InChIKeyMXXPUJAGPGEIGE-PCCBWWKXSA-N
XLogP4.23
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528885
(3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528955
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
(3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98184120
(3R,3aS,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528902
(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
4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 51656438
4-[(3R,3aS,6aR)-3-(2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70695065
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(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
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-fluorophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c(F)cccc3Cl)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is MXXPUJAGPGEIGE-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H16ClFN2O5/c25-16-7-4-8-17(26)18(16)20-19-21(33-28(20)15-5-2-1-3-6-15)23(30)27(22(19)29)14-11-9-13(10-12-14)24(31)32/h1-12,19-21H,(H,31,32)/t19-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.85 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100822641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).