2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid

C37H44N4O4 — CID 70249824

About 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid

2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid (PubChem CID 70249824) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid
• PubChem CID: 70249824
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid
• SMILES: CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3cccnc3)nc2-c2ccc(OCC(=O)O)cc2)cc1
• InChI: InChI=1S/C37H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-25-39-33(42)23-16-28-14-17-29(18-15-28)35-36(41-37(40-35)31-13-12-24-38-26-31)30-19-21-32(22-20-30)45-27-34(43)44/h12-24,26H,2-11,25,27H2,1H3,(H,39,42)(H,40,41)(H,43,44)/b23-16+
• InChIKey: MVSIHBHYCQJGIJ-XQNSMLJCSA-N
• XLogP: 8.32
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid (CID 70249824) is 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid is CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3cccnc3)nc2-c2ccc(OCC(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?

The InChIKey is MVSIHBHYCQJGIJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-25-39-33(42)23-16-28-14-17-29(18-15-28)35-36(41-37(40-35)31-13-12-24-38-26-31)30-19-21-32(22-20-30)45-27-34(43)44/h12-24,26H,2-11,25,27H2,1H3,(H,39,42)(H,40,41)(H,43,44)/b23-16+.

What are the key properties of 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?

2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid has a molecular weight of 608.78 g/mol, XLogP of 8.32, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 70249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).