2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one

C46H40F3NO8 — CID 67467301

IUPAC2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccc(C(F)(F)F)cc3)cc2)oc2ccccc12
InChIInChI=1S/C46H40F3NO8/c47-46(48,49)35-15-9-32(10-16-35)31-50(21-23-53-25-27-55-36-17-11-33(12-18-36)44-29-40(51)38-5-1-3-7-42(38)57-44)22-24-54-26-28-56-37-19-13-34(14-20-37)45-30-41(52)39-6-2-4-8-43(39)58-45/h1-20,29-30H,21-28,31H2
InChIKeyUYZFDGGQLXDSJU-UHFFFAOYSA-N
MW791.82 g/mol
LogP9.25
Rot. Bonds18

About 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one

2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 67467301) has the molecular formula C46H40F3NO8 and a molecular weight of 791.82 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
PubChem CID67467301
Molecular FormulaC46H40F3NO8
Molecular Weight791.82 g/mol
Exact Mass791.27
IUPAC Name2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccc(C(F)(F)F)cc3)cc2)oc2ccccc12
InChIInChI=1S/C46H40F3NO8/c47-46(48,49)35-15-9-32(10-16-35)31-50(21-23-53-25-27-55-36-17-11-33(12-18-36)44-29-40(51)38-5-1-3-7-42(38)57-44)22-24-54-26-28-56-37-19-13-34(14-20-37)45-30-41(52)39-6-2-4-8-43(39)58-45/h1-20,29-30H,21-28,31H2
InChIKeyUYZFDGGQLXDSJU-UHFFFAOYSA-N
XLogP9.25
TPSA100.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.82
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 67467301) is 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccc(C(F)(F)F)cc3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is UYZFDGGQLXDSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F3NO8/c47-46(48,49)35-15-9-32(10-16-35)31-50(21-23-53-25-27-55-36-17-11-33(12-18-36)44-29-40(51)38-5-1-3-7-42(38)57-44)22-24-54-26-28-56-37-19-13-34(14-20-37)45-30-41(52)39-6-2-4-8-43(39)58-45/h1-20,29-30H,21-28,31H2.
What are the key properties of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 791.82 g/mol, XLogP of 9.25, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 67467301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).