ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate

C29H29NO5 — CID 143759231

About ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate

ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate (PubChem CID 143759231) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate
• PubChem CID: 143759231
• Molecular Formula: C29H29NO5
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.20
• IUPAC Name: ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate
• SMILES: CCCc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2C=C=O
• InChI: InChI=1S/C29H29NO5/c1-4-9-22-21-10-7-8-11-23(21)28(35-6-3)27-26(22)24(16-17-31)30(29(27)33)20-14-12-19(13-15-20)18-25(32)34-5-2/h7-8,10-16,24H,4-6,9,18H2,1-3H3
• InChIKey: LMRFHPNZJHCMRD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate (CID 143759231) is ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate is CCCc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2C=C=O.

What is the InChIKey of ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

The InChIKey is LMRFHPNZJHCMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-4-9-22-21-10-7-8-11-23(21)28(35-6-3)27-26(22)24(16-17-31)30(29(27)33)20-14-12-19(13-15-20)18-25(32)34-5-2/h7-8,10-16,24H,4-6,9,18H2,1-3H3.

What are the key properties of ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate has a molecular weight of 471.55 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate is sourced from PubChem (CID 143759231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).