(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

C28H28N2O5 — CID 98360898

IUPAC(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
SMILESCCCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C28H28N2O5/c1-3-18-34-23-16-12-20(13-17-23)29-27(31)24-25(19-10-14-22(15-11-19)33-4-2)30(35-26(24)28(29)32)21-8-6-5-7-9-21/h5-17,24-26H,3-4,18H2,1-2H3/t24-,25+,26-/m1/s1
InChIKeyRSUPTSRMDPGAAO-UODIDJSMSA-N
MW472.54 g/mol
LogP4.93
Rot. Bonds8

About (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

(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 (PubChem CID 98360898) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98360898
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(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
SMILESCCCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C28H28N2O5/c1-3-18-34-23-16-12-20(13-17-23)29-27(31)24-25(19-10-14-22(15-11-19)33-4-2)30(35-26(24)28(29)32)21-8-6-5-7-9-21/h5-17,24-26H,3-4,18H2,1-2H3/t24-,25+,26-/m1/s1
InChIKeyRSUPTSRMDPGAAO-UODIDJSMSA-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,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)-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
(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
5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
(3R,3aR,6aR)-3-(4-methylsulfanylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360754
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347606
(3R,3aS,6aS)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586740
(3S,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958546
(3S,3aS,6aR)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100883843
(3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100885917
5-(4-ethoxyphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3893875

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is RSUPTSRMDPGAAO-UODIDJSMSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-18-34-23-16-12-20(13-17-23)29-27(31)24-25(19-10-14-22(15-11-19)33-4-2)30(35-26(24)28(29)32)21-8-6-5-7-9-21/h5-17,24-26H,3-4,18H2,1-2H3/t24-,25+,26-/m1/s1.
What are the key properties of (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?
(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 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,3aR,6aR)-3-(4-ethoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).