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

C27H26N2O5 — CID 98165479

IUPAC(3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1
InChIInChI=1S/C27H26N2O5/c1-2-3-17-33-20-15-13-18(14-16-20)28-26(31)23-24(21-11-7-8-12-22(21)30)29(34-25(23)27(28)32)19-9-5-4-6-10-19/h4-16,23-25,30H,2-3,17H2,1H3/t23-,24+,25+/m1/s1
InChIKeyALABFLUHXVUNGN-DSITVLBTSA-N
MW458.51 g/mol
LogP4.62
Rot. Bonds7

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

(3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98165479) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98165479
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1
InChIInChI=1S/C27H26N2O5/c1-2-3-17-33-20-15-13-18(14-16-20)28-26(31)23-24(21-11-7-8-12-22(21)30)29(34-25(23)27(28)32)19-9-5-4-6-10-19/h4-16,23-25,30H,2-3,17H2,1H3/t23-,24+,25+/m1/s1
InChIKeyALABFLUHXVUNGN-DSITVLBTSA-N
XLogP4.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
(3S,3aS,6aS)-3-(4-butoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575353
(3S,3aS,6aR)-2,3-diphenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100871738
(3S,3aR,6aR)-5-(4-butoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773692
(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6565368
(3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586470
(3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457230
(3R,3aR,6aR)-3-(4-ethoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360898
(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580596
methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 6580584
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775214
(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774182

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98165479) is (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1.
What is the InChIKey of (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ALABFLUHXVUNGN-DSITVLBTSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-3-17-33-20-15-13-18(14-16-20)28-26(31)23-24(21-11-7-8-12-22(21)30)29(34-25(23)27(28)32)19-9-5-4-6-10-19/h4-16,23-25,30H,2-3,17H2,1H3/t23-,24+,25+/m1/s1.
What are the key properties of (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 458.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98165479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).