4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde

C19H12F8N2O7 — CID 18546637

IUPAC4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H12F8N2O7/c20-16(21,9-35-13-4-1-11(8-30)2-5-13)18(24,25)19(26,27)17(22,23)10-36-15-6-3-12(28(31)32)7-14(15)29(33)34/h1-8H,9-10H2
InChIKeyWAZVXAHMUXLDKA-UHFFFAOYSA-N
MW532.30 g/mol
LogP5.31
Rot. Bonds12

About 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde

4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde (PubChem CID 18546637) has the molecular formula C19H12F8N2O7 and a molecular weight of 532.30 g/mol. Its IUPAC name is 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde.

Molecular Properties

Compound Name4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde
PubChem CID18546637
Molecular FormulaC19H12F8N2O7
Molecular Weight532.30 g/mol
Exact Mass532.05
IUPAC Name4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H12F8N2O7/c20-16(21,9-35-13-4-1-11(8-30)2-5-13)18(24,25)19(26,27)17(22,23)10-36-15-6-3-12(28(31)32)7-14(15)29(33)34/h1-8H,9-10H2
InChIKeyWAZVXAHMUXLDKA-UHFFFAOYSA-N
XLogP5.31
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.30
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde?
The IUPAC name of 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde (CID 18546637) is 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde.
What is the SMILES notation for 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde?
The canonical SMILES for 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde is O=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde?
The InChIKey is WAZVXAHMUXLDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F8N2O7/c20-16(21,9-35-13-4-1-11(8-30)2-5-13)18(24,25)19(26,27)17(22,23)10-36-15-6-3-12(28(31)32)7-14(15)29(33)34/h1-8H,9-10H2.
What are the key properties of 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde?
4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde has a molecular weight of 532.30 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde is sourced from PubChem (CID 18546637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).