2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H18BrN3O4 — CID 5098249

IUPAC2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3ON(c4ccc(Br)cc4)C(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C23H18BrN3O4/c1-30-18-10-8-16(9-11-18)26-22(28)19-20(14-3-2-12-25-13-14)27(31-21(19)23(26)29)17-6-4-15(24)5-7-17/h2-13,19-21H,1H3
InChIKeyFFBHEJYHCCZFAR-UHFFFAOYSA-N
MW480.32 g/mol
LogP3.90
Rot. Bonds4

About 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5098249) has the molecular formula C23H18BrN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID5098249
Molecular FormulaC23H18BrN3O4
Molecular Weight480.32 g/mol
Exact Mass479.05
IUPAC Name2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3ON(c4ccc(Br)cc4)C(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C23H18BrN3O4/c1-30-18-10-8-16(9-11-18)26-22(28)19-20(14-3-2-12-25-13-14)27(31-21(19)23(26)29)17-6-4-15(24)5-7-17/h2-13,19-21H,1H3
InChIKeyFFBHEJYHCCZFAR-UHFFFAOYSA-N
XLogP3.90
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5098249) is 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)C3ON(c4ccc(Br)cc4)C(c4cccnc4)C3C2=O)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FFBHEJYHCCZFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4/c1-30-18-10-8-16(9-11-18)26-22(28)19-20(14-3-2-12-25-13-14)27(31-21(19)23(26)29)17-6-4-15(24)5-7-17/h2-13,19-21H,1H3.
What are the key properties of 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 480.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5098249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).