4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C32H27N5O3 — CID 21255340

About 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 21255340) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
• PubChem CID: 21255340
• Molecular Formula: C32H27N5O3
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
• SMILES: COc1cccc(CN2C(=O)C(Cc3ccncc3)(Cc3ccncc3)N/C2=C\C(=O)c2ccc(C#N)cc2)c1
• InChI: InChI=1S/C32H27N5O3/c1-40-28-4-2-3-26(17-28)22-37-30(18-29(38)27-7-5-25(21-33)6-8-27)36-32(31(37)39,19-23-9-13-34-14-10-23)20-24-11-15-35-16-12-24/h2-18,36H,19-20,22H2,1H3/b30-18+
• InChIKey: IJLQAMANWDNKFY-UXHLAJHPSA-N
• XLogP: 4.24
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

The IUPAC name of 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 21255340) is 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

What is the SMILES notation for 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

The canonical SMILES for 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is COc1cccc(CN2C(=O)C(Cc3ccncc3)(Cc3ccncc3)N/C2=C\C(=O)c2ccc(C#N)cc2)c1.

What is the InChIKey of 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

The InChIKey is IJLQAMANWDNKFY-UXHLAJHPSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-40-28-4-2-3-26(17-28)22-37-30(18-29(38)27-7-5-25(21-33)6-8-27)36-32(31(37)39,19-23-9-13-34-14-10-23)20-24-11-15-35-16-12-24/h2-18,36H,19-20,22H2,1H3/b30-18+.

What are the key properties of 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 529.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[1-[(3-methoxyphenyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 21255340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).