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

C26H25F2NO2 — CID 173339661

IUPAC4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
SMILESCC(=NOCc1ccc(C=O)cc1)C(Cc1ccc(C)c(C)c1)c1cc(F)cc(F)c1
InChIInChI=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
InChIKeyBWPNBNNWLWXFNB-UHFFFAOYSA-N
MW421.49 g/mol
LogP6.31
Rot. Bonds8

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 Name4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
PubChem CID173339661
Molecular FormulaC26H25F2NO2
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name4-[[[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
SMILESCC(=NOCc1ccc(C=O)cc1)C(Cc1ccc(C)c(C)c1)c1cc(F)cc(F)c1
InChIInChI=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
InChIKeyBWPNBNNWLWXFNB-UHFFFAOYSA-N
XLogP6.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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).