2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C31H19N2O3P — CID 170174271

About 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 170174271) has the molecular formula C31H19N2O3P and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 170174271
• Molecular Formula: C31H19N2O3P
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.11
• IUPAC Name: 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2cc3oc(-c4ccc(P)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C31H19N2O3P/c34-28-24-14-19-6-4-5-7-20(19)15-25(24)29(35)26(28)16-22-17-27-30(33(22)21-8-2-1-3-9-21)32-31(36-27)18-10-12-23(37)13-11-18/h1-17H,37H2
• InChIKey: SUVWKNGYTCAKBF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 65.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 170174271) is 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2cc3oc(-c4ccc(P)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is SUVWKNGYTCAKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O3P/c34-28-24-14-19-6-4-5-7-20(19)15-25(24)29(35)26(28)16-22-17-27-30(33(22)21-8-2-1-3-9-21)32-31(36-27)18-10-12-23(37)13-11-18/h1-17H,37H2.

What are the key properties of 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 498.48 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-phenyl-2-(4-phosphanylphenyl)pyrrolo[2,3-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 170174271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).