4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde

C₂₆H₂₅F₂NO₂ — CID 173339661

About 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde

4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde (PubChem CID 173339661) has the molecular formula C₂₆H₂₅F₂NO₂ and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
• PubChem CID: 173339661
• Molecular Formula: C₂₆H₂₅F₂NO₂
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.19
• IUPAC Name: 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
• SMILES: CC(=NOCc1ccc(C=O)cc1)C(Cc1ccc(C)c(C)c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C26H25F2NO2/c1-17-4-5-22(10-18(17)2)11-26(23-12-24(27)14-25(28)13-23)19(3)29-31-16-21-8-6-20(15-30)7-9-21/h4-10,12-15,26H,11,16H2,1-3H3
• InChIKey: BWPNBNNWLWXFNB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde?

The IUPAC name of 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde (CID 173339661) is 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde.

What is the SMILES notation for 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde?

The canonical SMILES for 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde is CC(=NOCc1ccc(C=O)cc1)C(Cc1ccc(C)c(C)c1)c1cc(F)cc(F)c1.

What is the InChIKey of 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde?

The InChIKey is BWPNBNNWLWXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO2/c1-17-4-5-22(10-18(17)2)11-26(23-12-24(27)14-25(28)13-23)19(3)29-31-16-21-8-6-20(15-30)7-9-21/h4-10,12-15,26H,11,16H2,1-3H3.

What are the key properties of 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde?

4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde has a molecular weight of 421.49 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde is sourced from PubChem (CID 173339661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173339661 — identifiers, structure, computed properties (public domain)

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