(E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid

C44H31N5O5 — CID 118530794

About (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 118530794) has the molecular formula C44H31N5O5 and a molecular weight of 709.76 g/mol. Its IUPAC name is (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 118530794
• Molecular Formula: C44H31N5O5
• Molecular Weight: 709.76 g/mol
• Exact Mass: 709.23
• IUPAC Name: (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCOc1ccc(C2CC(c3ccc(C#Cc4ccc(/C=C(\C#N)C(=O)O)o4)cc3)=NN2c2ccc(-c3ccc(-c4nc5ccccc5[nH]4)o3)cc2)cc1
• InChI: InChI=1S/C44H31N5O5/c1-2-52-34-19-14-30(15-20-34)40-26-39(29-10-7-28(8-11-29)9-18-35-21-22-36(53-35)25-32(27-45)44(50)51)48-49(40)33-16-12-31(13-17-33)41-23-24-42(54-41)43-46-37-5-3-4-6-38(37)47-43/h3-8,10-17,19-25,40H,2,26H2,1H3,(H,46,47)(H,50,51)/b32-25+
• InChIKey: XOBHKRPNLDPVRK-WGPBWIAQSA-N
• XLogP: 9.23
• TPSA: 140.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.76
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid (CID 118530794) is (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid is CCOc1ccc(C2CC(c3ccc(C#Cc4ccc(/C=C(\C#N)C(=O)O)o4)cc3)=NN2c2ccc(-c3ccc(-c4nc5ccccc5[nH]4)o3)cc2)cc1.

What is the InChIKey of (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is XOBHKRPNLDPVRK-WGPBWIAQSA-N. The full InChI is InChI=1S/C44H31N5O5/c1-2-52-34-19-14-30(15-20-34)40-26-39(29-10-7-28(8-11-29)9-18-35-21-22-36(53-35)25-32(27-45)44(50)51)48-49(40)33-16-12-31(13-17-33)41-23-24-42(54-41)43-46-37-5-3-4-6-38(37)47-43/h3-8,10-17,19-25,40H,2,26H2,1H3,(H,46,47)(H,50,51)/b32-25+.

What are the key properties of (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

(E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 709.76 g/mol, XLogP of 9.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 118530794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).