2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one

C45H40FNO8 — CID 71451756

IUPAC2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3cccc(F)c3)cc2)oc2ccccc12
InChIInChI=1S/C45H40FNO8/c46-35-7-5-6-32(28-35)31-47(20-22-50-24-26-52-36-16-12-33(13-17-36)44-29-40(48)38-8-1-3-10-42(38)54-44)21-23-51-25-27-53-37-18-14-34(15-19-37)45-30-41(49)39-9-2-4-11-43(39)55-45/h1-19,28-30H,20-27,31H2
InChIKeyAGAGQZFZLXIPDR-UHFFFAOYSA-N
MW741.81 g/mol
LogP8.37
Rot. Bonds18

About 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one

2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 71451756) has the molecular formula C45H40FNO8 and a molecular weight of 741.81 g/mol. Its IUPAC name is 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
PubChem CID71451756
Molecular FormulaC45H40FNO8
Molecular Weight741.81 g/mol
Exact Mass741.27
IUPAC Name2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3cccc(F)c3)cc2)oc2ccccc12
InChIInChI=1S/C45H40FNO8/c46-35-7-5-6-32(28-35)31-47(20-22-50-24-26-52-36-16-12-33(13-17-36)44-29-40(48)38-8-1-3-10-42(38)54-44)21-23-51-25-27-53-37-18-14-34(15-19-37)45-30-41(49)39-9-2-4-11-43(39)55-45/h1-19,28-30H,20-27,31H2
InChIKeyAGAGQZFZLXIPDR-UHFFFAOYSA-N
XLogP8.37
TPSA100.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 58.37
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-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 71451756) is 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3cccc(F)c3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is AGAGQZFZLXIPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40FNO8/c46-35-7-5-6-32(28-35)31-47(20-22-50-24-26-52-36-16-12-33(13-17-36)44-29-40(48)38-8-1-3-10-42(38)54-44)21-23-51-25-27-53-37-18-14-34(15-19-37)45-30-41(49)39-9-2-4-11-43(39)55-45/h1-19,28-30H,20-27,31H2.
What are the key properties of 2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 741.81 g/mol, XLogP of 8.37, 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-[(3-fluorophenyl)methyl-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 71451756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).