(E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

C28H21N3O7 — CID 59926015

About (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59926015) has the molecular formula C28H21N3O7 and a molecular weight of 511.49 g/mol. Its IUPAC name is (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 59926015
• Molecular Formula: C28H21N3O7
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.14
• IUPAC Name: (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• SMILES: COc1cccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(/C=C/C(=O)O)cc3)[nH]2)c1[N+](=O)[O-]
• InChI: InChI=1S/C28H21N3O7/c1-38-22-4-2-3-21(27(22)31(36)37)28-29-25(19-11-5-17(6-12-19)9-15-23(32)33)26(30-28)20-13-7-18(8-14-20)10-16-24(34)35/h2-16H,1H3,(H,29,30)(H,32,33)(H,34,35)/b15-9+,16-10+
• InChIKey: PNCMFEBNPXAMTR-KAVGSWPWSA-N
• XLogP: 5.52
• TPSA: 155.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 59926015) is (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is COc1cccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(/C=C/C(=O)O)cc3)[nH]2)c1[N+](=O)[O-].

What is the InChIKey of (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is PNCMFEBNPXAMTR-KAVGSWPWSA-N. The full InChI is InChI=1S/C28H21N3O7/c1-38-22-4-2-3-21(27(22)31(36)37)28-29-25(19-11-5-17(6-12-19)9-15-23(32)33)26(30-28)20-13-7-18(8-14-20)10-16-24(34)35/h2-16H,1H3,(H,29,30)(H,32,33)(H,34,35)/b15-9+,16-10+.

What are the key properties of (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 511.49 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59926015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).