2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one

C23H26FNO5 — CID 44590882

IUPAC2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one
SMILESCN(C)c1ccc(-c2cc(=O)c3cc(OCCOCCOCCF)ccc3o2)cc1
InChIInChI=1S/C23H26FNO5/c1-25(2)18-5-3-17(4-6-18)23-16-21(26)20-15-19(7-8-22(20)30-23)29-14-13-28-12-11-27-10-9-24/h3-8,15-16H,9-14H2,1-2H3
InChIKeyHWJWBSGRNVUMME-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.91
Rot. Bonds11

About 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one

2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one (PubChem CID 44590882) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one
PubChem CID44590882
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one
SMILESCN(C)c1ccc(-c2cc(=O)c3cc(OCCOCCOCCF)ccc3o2)cc1
InChIInChI=1S/C23H26FNO5/c1-25(2)18-5-3-17(4-6-18)23-16-21(26)20-15-19(7-8-22(20)30-23)29-14-13-28-12-11-27-10-9-24/h3-8,15-16H,9-14H2,1-2H3
InChIKeyHWJWBSGRNVUMME-UHFFFAOYSA-N
XLogP3.91
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one (CID 44590882) is 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one is CN(C)c1ccc(-c2cc(=O)c3cc(OCCOCCOCCF)ccc3o2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one?
The InChIKey is HWJWBSGRNVUMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-25(2)18-5-3-17(4-6-18)23-16-21(26)20-15-19(7-8-22(20)30-23)29-14-13-28-12-11-27-10-9-24/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one?
2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one has a molecular weight of 415.46 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one is sourced from PubChem (CID 44590882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).