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

C29H21N3O4 — CID 135733904

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

[2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 135733904) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 135733904
• Molecular Formula: C29H21N3O4
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.15
• IUPAC Name: [2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: N#Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
• InChI: InChI=1S/C29H21N3O4/c30-16-20-5-1-3-7-24(20)31-26(34)17-36-29(35)27-22-6-2-4-8-25(22)32-28-19(11-14-23(27)28)15-18-9-12-21(33)13-10-18/h1-10,12-13,15,33H,11,14,17H2,(H,31,34)/b19-15+
• InChIKey: UXFFQFPBYMZQNQ-XDJHFCHBSA-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-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 135733904) is [2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

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

The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is N#Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2.

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

The InChIKey is UXFFQFPBYMZQNQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C29H21N3O4/c30-16-20-5-1-3-7-24(20)31-26(34)17-36-29(35)27-22-6-2-4-8-25(22)32-28-19(11-14-23(27)28)15-18-9-12-21(33)13-10-18/h1-10,12-13,15,33H,11,14,17H2,(H,31,34)/b19-15+.

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

[2-(2-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-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 135733904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).