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

C28H22N2O4 — CID 100880955

IUPAC(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)c1
InChIInChI=1S/C28H22N2O4/c1-33-21-14-8-13-20(17-21)29-27(31)24-25(23-16-7-10-18-9-5-6-15-22(18)23)30(34-26(24)28(29)32)19-11-3-2-4-12-19/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1
InChIKeyNXNRZMZYTUWXGY-JIMJEQGWSA-N
MW450.49 g/mol
LogP4.90
Rot. Bonds4

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

(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100880955) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-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-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID100880955
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)c1
InChIInChI=1S/C28H22N2O4/c1-33-21-14-8-13-20(17-21)29-27(31)24-25(23-16-7-10-18-9-5-6-15-22(18)23)30(34-26(24)28(29)32)19-11-3-2-4-12-19/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1
InChIKeyNXNRZMZYTUWXGY-JIMJEQGWSA-N
XLogP4.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361799
(3R,3aR,6aR)-5-(3-chlorophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575375
(3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51452255
(3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100877828
5-(3-methoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3788587
(3S,3aR,6aR)-3-(3-methoxyphenyl)-5-naphthalen-2-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351885
(3S,3aS,6aR)-5-(4-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6577805
(3R,3aR,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494367
(3S,3aS,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494368
(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100879495
(3S,3aR,6aR)-5-(3-ethoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774090
(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 57328195

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-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-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100880955) is (3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-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-methoxyphenyl)-3-naphthalen-1-yl-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-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)c1.
What is the InChIKey of (3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NXNRZMZYTUWXGY-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-33-21-14-8-13-20(17-21)29-27(31)24-25(23-16-7-10-18-9-5-6-15-22(18)23)30(34-26(24)28(29)32)19-11-3-2-4-12-19/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100880955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).