6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one

C44H38F2N2O8 — CID 71449936

IUPAC6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)Cc3ccncc3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C44H38F2N2O8/c45-33-5-11-41-37(25-33)39(49)27-43(55-41)31-1-7-35(8-2-31)53-23-21-51-19-17-48(29-30-13-15-47-16-14-30)18-20-52-22-24-54-36-9-3-32(4-10-36)44-28-40(50)38-26-34(46)6-12-42(38)56-44/h1-16,25-28H,17-24,29H2
InChIKeyKVZJFXQBIIQFHD-UHFFFAOYSA-N
MW760.79 g/mol
LogP7.90
Rot. Bonds18

About 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one

6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 71449936) has the molecular formula C44H38F2N2O8 and a molecular weight of 760.79 g/mol. Its IUPAC name is 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
PubChem CID71449936
Molecular FormulaC44H38F2N2O8
Molecular Weight760.79 g/mol
Exact Mass760.26
IUPAC Name6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)Cc3ccncc3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C44H38F2N2O8/c45-33-5-11-41-37(25-33)39(49)27-43(55-41)31-1-7-35(8-2-31)53-23-21-51-19-17-48(29-30-13-15-47-16-14-30)18-20-52-22-24-54-36-9-3-32(4-10-36)44-28-40(50)38-26-34(46)6-12-42(38)56-44/h1-16,25-28H,17-24,29H2
InChIKeyKVZJFXQBIIQFHD-UHFFFAOYSA-N
XLogP7.90
TPSA113.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.79
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 71449936) is 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)Cc3ccncc3)cc2)oc2ccc(F)cc12.
What is the InChIKey of 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is KVZJFXQBIIQFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F2N2O8/c45-33-5-11-41-37(25-33)39(49)27-43(55-41)31-1-7-35(8-2-31)53-23-21-51-19-17-48(29-30-13-15-47-16-14-30)18-20-52-22-24-54-36-9-3-32(4-10-36)44-28-40(50)38-26-34(46)6-12-42(38)56-44/h1-16,25-28H,17-24,29H2.
What are the key properties of 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 760.79 g/mol, XLogP of 7.90, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 71449936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).