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

C23H16Cl2N2O4 — CID 6577605

IUPAC(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O4/c24-17-11-8-15(12-18(17)25)26-22(29)19-20(13-6-9-16(28)10-7-13)27(31-21(19)23(26)30)14-4-2-1-3-5-14/h1-12,19-21,28H/t19-,20+,21+/m0/s1
InChIKeyRIXOAKFJWKYCBV-PWRODBHTSA-N
MW455.30 g/mol
LogP4.75
Rot. Bonds3

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

(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6577605) has the molecular formula C23H16Cl2N2O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6577605
Molecular FormulaC23H16Cl2N2O4
Molecular Weight455.30 g/mol
Exact Mass454.05
IUPAC Name(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O4/c24-17-11-8-15(12-18(17)25)26-22(29)19-20(13-6-9-16(28)10-7-13)27(31-21(19)23(26)30)14-4-2-1-3-5-14/h1-12,19-21,28H/t19-,20+,21+/m0/s1
InChIKeyRIXOAKFJWKYCBV-PWRODBHTSA-N
XLogP4.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(3R,3aS,6aS)-5-(3,4-dichlorophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524882
(3R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347256
5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3827448
(3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51522828
(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27791823
(3R,3aR,6aR)-5-(3-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525664
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705
3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5138870
methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 4528092
methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51575967
(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
(3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7460094

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6577605) is (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is RIXOAKFJWKYCBV-PWRODBHTSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4/c24-17-11-8-15(12-18(17)25)26-22(29)19-20(13-6-9-16(28)10-7-13)27(31-21(19)23(26)30)14-4-2-1-3-5-14/h1-12,19-21,28H/t19-,20+,21+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 455.30 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6577605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).