3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol

C₂₈H₂₈N₂O₂ — CID 144917091

About 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol

3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol (PubChem CID 144917091) has the molecular formula C₂₈H₂₈N₂O₂ and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol.

Molecular Properties

• Compound Name: 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
• PubChem CID: 144917091
• Molecular Formula: C₂₈H₂₈N₂O₂
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.22
• IUPAC Name: 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
• SMILES: C=C(C)/C=C(\Nc1cccc(C#N)c1)C(C)=O.Cc1cccc(C(O)c2ccccc2)c1
• InChI: InChI=1S/C14H14N2O.C14H14O/c1-10(2)7-14(11(3)17)16-13-6-4-5-12(8-13)9-15;1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h4-8,16H,1H2,2-3H3;2-10,14-15H,1H3/b14-7-
• InChIKey: MPFDGBYGMQBEGI-KIUKIJHYSA-N
• XLogP: 6.10
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?

The IUPAC name of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol (CID 144917091) is 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol.

What is the SMILES notation for 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?

The canonical SMILES for 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol is C=C(C)/C=C(\Nc1cccc(C#N)c1)C(C)=O.Cc1cccc(C(O)c2ccccc2)c1.

What is the InChIKey of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?

The InChIKey is MPFDGBYGMQBEGI-KIUKIJHYSA-N. The full InChI is InChI=1S/C14H14N2O.C14H14O/c1-10(2)7-14(11(3)17)16-13-6-4-5-12(8-13)9-15;1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h4-8,16H,1H2,2-3H3;2-10,14-15H,1H3/b14-7-;.

What are the key properties of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?

3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol has a molecular weight of 424.54 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol is sourced from PubChem (CID 144917091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144917091 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.