(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

C28H22N2O4 — CID 98351885

IUPAC(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
SMILESCOc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3ON2c2ccccc2)c1
InChIInChI=1S/C28H22N2O4/c1-33-23-13-7-10-20(17-23)25-24-26(34-30(25)21-11-3-2-4-12-21)28(32)29(27(24)31)22-15-14-18-8-5-6-9-19(18)16-22/h2-17,24-26H,1H3/t24-,25-,26-/m1/s1
InChIKeyICACOPHHXSRWJD-TWJOJJKGSA-N
MW450.49 g/mol
LogP4.90
Rot. Bonds4

About (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

(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 (PubChem CID 98351885) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98351885
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name(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
SMILESCOc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3ON2c2ccccc2)c1
InChIInChI=1S/C28H22N2O4/c1-33-23-13-7-10-20(17-23)25-24-26(34-30(25)21-11-3-2-4-12-21)28(32)29(27(24)31)22-15-14-18-8-5-6-9-19(18)16-22/h2-17,24-26H,1H3/t24-,25-,26-/m1/s1
InChIKeyICACOPHHXSRWJD-TWJOJJKGSA-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'}

Analyze (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 with MolForge

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Related Compounds

(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,3aR,6aR)-5-(3-chlorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27817606
(3R,3aS,6aS)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580761
(3S,3aS,6aR)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347010
(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 97267159
(3R,3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98154398
(3R,3aR,6aR)-5-(4-chloro-3-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347445
(3S,3aR,6aR)-3-(3-methoxyphenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27858777
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3ON2c2ccccc2)c1.
What is the InChIKey of (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?
The InChIKey is ICACOPHHXSRWJD-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-33-23-13-7-10-20(17-23)25-24-26(34-30(25)21-11-3-2-4-12-21)28(32)29(27(24)31)22-15-14-18-8-5-6-9-19(18)16-22/h2-17,24-26H,1H3/t24-,25-,26-/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 98351885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).