[2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C29H21N3O4 — CID 135733907

About [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 135733907) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 135733907
• Molecular Formula: C29H21N3O4
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.15
• IUPAC Name: [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: N#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(O)cc2)CC3)c1
• InChI: InChI=1S/C29H21N3O4/c30-16-19-4-3-5-21(15-19)31-26(34)17-36-29(35)27-23-6-1-2-7-25(23)32-28-20(10-13-24(27)28)14-18-8-11-22(33)12-9-18/h1-9,11-12,14-15,33H,10,13,17H2,(H,31,34)/b20-14+
• InChIKey: SLAUBKXHEMIYNV-XSFVSMFZSA-N
• XLogP: 5.09
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 135733907) is [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(O)cc2)CC3)c1.

What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is SLAUBKXHEMIYNV-XSFVSMFZSA-N. The full InChI is InChI=1S/C29H21N3O4/c30-16-19-4-3-5-21(15-19)31-26(34)17-36-29(35)27-23-6-1-2-7-25(23)32-28-20(10-13-24(27)28)14-18-8-11-22(33)12-9-18/h1-9,11-12,14-15,33H,10,13,17H2,(H,31,34)/b20-14+.

What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 135733907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).