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

C23H19N3O4 — CID 2870404

IUPAC5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C23H19N3O4/c1-29-18-11-9-16(10-12-18)25-22(27)19-20(15-6-5-13-24-14-15)26(30-21(19)23(25)28)17-7-3-2-4-8-17/h2-14,19-21H,1H3
InChIKeyCAKLGVMOEACNNO-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.14
Rot. Bonds4

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

5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2870404) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2870404
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C23H19N3O4/c1-29-18-11-9-16(10-12-18)25-22(27)19-20(15-6-5-13-24-14-15)26(30-21(19)23(25)28)17-7-3-2-4-8-17/h2-14,19-21H,1H3
InChIKeyCAKLGVMOEACNNO-UHFFFAOYSA-N
XLogP3.14
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.14
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 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2870404) is 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccnc4)C3C2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CAKLGVMOEACNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-18-11-9-16(10-12-18)25-22(27)19-20(15-6-5-13-24-14-15)26(30-21(19)23(25)28)17-7-3-2-4-8-17/h2-14,19-21H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 401.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2870404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).