2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one

C43H40FN3O8 — CID 71724506

IUPAC2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIInChI=1S/C43H40FN3O8/c1-29-5-15-40-36(24-29)38(48)26-42(54-40)30-6-11-34(12-7-30)52-18-3-2-4-33-28-47(46-45-33)17-19-50-20-21-51-22-23-53-35-13-8-31(9-14-35)43-27-39(49)37-25-32(44)10-16-41(37)55-43/h5-16,24-28H,2-4,17-23H2,1H3
InChIKeyKOBSJVQYIPHWHX-UHFFFAOYSA-N
MW745.80 g/mol
LogP7.79
Rot. Bonds18

About 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one

2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (PubChem CID 71724506) has the molecular formula C43H40FN3O8 and a molecular weight of 745.80 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
PubChem CID71724506
Molecular FormulaC43H40FN3O8
Molecular Weight745.80 g/mol
Exact Mass745.28
IUPAC Name2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIInChI=1S/C43H40FN3O8/c1-29-5-15-40-36(24-29)38(48)26-42(54-40)30-6-11-34(12-7-30)52-18-3-2-4-33-28-47(46-45-33)17-19-50-20-21-51-22-23-53-35-13-8-31(9-14-35)43-27-39(49)37-25-32(44)10-16-41(37)55-43/h5-16,24-28H,2-4,17-23H2,1H3
InChIKeyKOBSJVQYIPHWHX-UHFFFAOYSA-N
XLogP7.79
TPSA128.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.80
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The IUPAC name of 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (CID 71724506) is 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.
What is the SMILES notation for 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The canonical SMILES for 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1.
What is the InChIKey of 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The InChIKey is KOBSJVQYIPHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40FN3O8/c1-29-5-15-40-36(24-29)38(48)26-42(54-40)30-6-11-34(12-7-30)52-18-3-2-4-33-28-47(46-45-33)17-19-50-20-21-51-22-23-53-35-13-8-31(9-14-35)43-27-39(49)37-25-32(44)10-16-41(37)55-43/h5-16,24-28H,2-4,17-23H2,1H3.
What are the key properties of 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one has a molecular weight of 745.80 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is sourced from PubChem (CID 71724506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).