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

C40H45N3O5 — CID 70250573

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

(E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 70250573) has the molecular formula C40H45N3O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 70250573
• Molecular Formula: C40H45N3O5
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.34
• IUPAC Name: (E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2-c2ccc(/C=C/C(=O)O)cc2)cc1
• InChI: InChI=1S/C40H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-28-41-40(48)34-24-22-32(23-25-34)38-37(31-18-12-29(13-19-31)16-26-35(44)45)42-39(43-38)33-20-14-30(15-21-33)17-27-36(46)47/h12-27H,2-11,28H2,1H3,(H,41,48)(H,42,43)(H,44,45)(H,46,47)/b26-16+,27-17+
• InChIKey: WONBKCFKBQHJNU-CTVDDJEBSA-N
• XLogP: 9.26
• TPSA: 132.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 70250573) is (E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is CCCCCCCCCCCCNC(=O)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2-c2ccc(/C=C/C(=O)O)cc2)cc1.

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

The InChIKey is WONBKCFKBQHJNU-CTVDDJEBSA-N. The full InChI is InChI=1S/C40H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-28-41-40(48)34-24-22-32(23-25-34)38-37(31-18-12-29(13-19-31)16-26-35(44)45)42-39(43-38)33-20-14-30(15-21-33)17-27-36(46)47/h12-27H,2-11,28H2,1H3,(H,41,48)(H,42,43)(H,44,45)(H,46,47)/b26-16+,27-17+.

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

(E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 647.82 g/mol, XLogP of 9.26, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70250573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).