(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C28H28N2O5 — CID 6587777

IUPAC(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC
InChIInChI=1S/C28H28N2O5/c1-3-17-34-22-16-15-19(18-23(22)33-4-2)25-24-26(35-30(25)21-13-9-6-10-14-21)28(32)29(27(24)31)20-11-7-5-8-12-20/h5-16,18,24-26H,3-4,17H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyATHOVTVQXVQWNU-GSDHBNRESA-N
MW472.54 g/mol
LogP4.93
Rot. Bonds8

About (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6587777) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6587777
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC
InChIInChI=1S/C28H28N2O5/c1-3-17-34-22-16-15-19(18-23(22)33-4-2)25-24-26(35-30(25)21-13-9-6-10-14-21)28(32)29(27(24)31)20-11-7-5-8-12-20/h5-16,18,24-26H,3-4,17H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyATHOVTVQXVQWNU-GSDHBNRESA-N
XLogP4.93
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92538905
(3S,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354277
(3R,3aR,6aS)-5-(4-bromophenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98326624
(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2028337
4-[(3S,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 51457440
4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 2023308
(3S,3aR,6aR)-3-(3-ethoxy-4-propoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358725
4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 3695328
(3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361213
(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587151
(3S,3aR,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51580130
(3S,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359455

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6587777) is (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC.
What is the InChIKey of (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ATHOVTVQXVQWNU-GSDHBNRESA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-17-34-22-16-15-19(18-23(22)33-4-2)25-24-26(35-30(25)21-13-9-6-10-14-21)28(32)29(27(24)31)20-11-7-5-8-12-20/h5-16,18,24-26H,3-4,17H2,1-2H3/t24-,25-,26-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 472.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6587777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).