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

C26H25N3O4 — CID 4264253

IUPAC5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)cc1
InChIInChI=1S/C26H25N3O4/c1-2-3-17-32-21-11-9-19(10-12-21)28-25(30)22-23(18-13-15-27-16-14-18)29(33-24(22)26(28)31)20-7-5-4-6-8-20/h4-16,22-24H,2-3,17H2,1H3
InChIKeyIOKLKWPWAMGOPM-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.31
Rot. Bonds7

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

5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4264253) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID4264253
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)cc1
InChIInChI=1S/C26H25N3O4/c1-2-3-17-32-21-11-9-19(10-12-21)28-25(30)22-23(18-13-15-27-16-14-18)29(33-24(22)26(28)31)20-7-5-4-6-8-20/h4-16,22-24H,2-3,17H2,1H3
InChIKeyIOKLKWPWAMGOPM-UHFFFAOYSA-N
XLogP4.31
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4264253) is 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is IOKLKWPWAMGOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-3-17-32-21-11-9-19(10-12-21)28-25(30)22-23(18-13-15-27-16-14-18)29(33-24(22)26(28)31)20-7-5-4-6-8-20/h4-16,22-24H,2-3,17H2,1H3.
What are the key properties of 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 443.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4264253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).