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

C25H19ClN2O5 — CID 70697116

IUPAC4-[(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
SMILESCc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H19ClN2O5/c1-14-5-9-19(10-6-14)28-21(16-3-2-4-17(26)13-16)20-22(33-28)24(30)27(23(20)29)18-11-7-15(8-12-18)25(31)32/h2-13,20-22H,1H3,(H,31,32)/t20-,21-,22+/m0/s1
InChIKeyGBHWTEZJSBLOAL-FDFHNCONSA-N
MW462.89 g/mol
LogP4.40
Rot. Bonds4

About 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

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 (PubChem CID 70697116) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID70697116
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name4-[(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
SMILESCc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H19ClN2O5/c1-14-5-9-19(10-6-14)28-21(16-3-2-4-17(26)13-16)20-22(33-28)24(30)27(23(20)29)18-11-7-15(8-12-18)25(31)32/h2-13,20-22H,1H3,(H,31,32)/t20-,21-,22+/m0/s1
InChIKeyGBHWTEZJSBLOAL-FDFHNCONSA-N
XLogP4.40
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.40
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,6aS)-3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353819
3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3575961
(3R,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587836
5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436638
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
2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748
4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70682486
(3S,3aR,6aS)-3-(3-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2041760
(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
4-[(3R,3aS,6aR)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 100822698
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3509247
(3R,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of 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?
The InChIKey is GBHWTEZJSBLOAL-FDFHNCONSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-14-5-9-19(10-6-14)28-21(16-3-2-4-17(26)13-16)20-22(33-28)24(30)27(23(20)29)18-11-7-15(8-12-18)25(31)32/h2-13,20-22H,1H3,(H,31,32)/t20-,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.89 g/mol, XLogP of 4.40, 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-(3-chlorophenyl)-2-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is sourced from PubChem (CID 70697116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).