2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid

C26H20N4O7 — CID 67068817

About 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid

2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid (PubChem CID 67068817) has the molecular formula C26H20N4O7 and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid
• PubChem CID: 67068817
• Molecular Formula: C26H20N4O7
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid
• SMILES: CC(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4c(CC(=O)O)cc([N+](=O)[O-])cc4n3O)cc2)cc1
• InChI: InChI=1S/C26H20N4O7/c1-15(31)17-5-2-16(3-6-17)4-11-23(32)27-20-9-7-18(8-10-20)26-28-25-19(13-24(33)34)12-21(30(36)37)14-22(25)29(26)35/h2-12,14,35H,13H2,1H3,(H,27,32)(H,33,34)
• InChIKey: QPNOEIWVECUUQV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 164.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid?

The IUPAC name of 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid (CID 67068817) is 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid is CC(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4c(CC(=O)O)cc([N+](=O)[O-])cc4n3O)cc2)cc1.

What is the InChIKey of 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid?

The InChIKey is QPNOEIWVECUUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O7/c1-15(31)17-5-2-16(3-6-17)4-11-23(32)27-20-9-7-18(8-10-20)26-28-25-19(13-24(33)34)12-21(30(36)37)14-22(25)29(26)35/h2-12,14,35H,13H2,1H3,(H,27,32)(H,33,34).

What are the key properties of 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid?

2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid has a molecular weight of 500.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid is sourced from PubChem (CID 67068817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).