2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C29H21N3O4 — CID 168735732

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

2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735732) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735732
• Molecular Formula: C29H21N3O4
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.15
• IUPAC Name: 2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC(C)(C)C(=O)n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2oc(-c3ccccc3)nc21
• InChI: InChI=1S/C29H21N3O4/c1-29(2,3)28(35)32-22(30-27-25(32)31-26(36-27)16-9-5-4-6-10-16)15-21-23(33)19-13-17-11-7-8-12-18(17)14-20(19)24(21)34/h4-15H,1-3H3
• InChIKey: DWCZQWLJRHBVJN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 95.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735732) is 2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)(C)C(=O)n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2oc(-c3ccccc3)nc21.

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

The InChIKey is DWCZQWLJRHBVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O4/c1-29(2,3)28(35)32-22(30-27-25(32)31-26(36-27)16-9-5-4-6-10-16)15-21-23(33)19-13-17-11-7-8-12-18(17)14-20(19)24(21)34/h4-15H,1-3H3.

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

2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 475.50 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,2-dimethylpropanoyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).