(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23ClN2O6 — CID 100879276

IUPAC(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N(c4ccc(Cl)cc4)O[C@H]3C2=O)c1
InChIInChI=1S/C26H23ClN2O6/c1-32-18-6-4-5-17(13-18)28-25(30)22-23(20-12-11-19(33-2)14-21(20)34-3)29(35-24(22)26(28)31)16-9-7-15(27)8-10-16/h4-14,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeySAUBBCXGPBQBGT-RBZQAINGSA-N
MW494.93 g/mol
LogP4.42
Rot. Bonds6

About (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100879276) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID100879276
Molecular FormulaC26H23ClN2O6
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Name(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N(c4ccc(Cl)cc4)O[C@H]3C2=O)c1
InChIInChI=1S/C26H23ClN2O6/c1-32-18-6-4-5-17(13-18)28-25(30)22-23(20-12-11-19(33-2)14-21(20)34-3)29(35-24(22)26(28)31)16-9-7-15(27)8-10-16/h4-14,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeySAUBBCXGPBQBGT-RBZQAINGSA-N
XLogP4.42
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51492062
(3R,3aS,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98168486
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27803248
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1188560
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98186631
(3R,3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98162765
3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4663719
(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351900
(3R,3aR,6aR)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349892
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23994093
5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5131459
(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1322900

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100879276) is (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N(c4ccc(Cl)cc4)O[C@H]3C2=O)c1.
What is the InChIKey of (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is SAUBBCXGPBQBGT-RBZQAINGSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-32-18-6-4-5-17(13-18)28-25(30)22-23(20-12-11-19(33-2)14-21(20)34-3)29(35-24(22)26(28)31)16-9-7-15(27)8-10-16/h4-14,22-24H,1-3H3/t22-,23+,24+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 494.93 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100879276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).