2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one

C47H36F2N4O3 — CID 151585649

IUPAC2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one
SMILESO=C(C(Cc1ccncc1)c1ccc(OCc2ccc3ccccc3n2)c(F)c1)C(Cc1ccncc1)c1ccc(OCc2ccc3ccccc3n2)c(F)c1
InChIInChI=1S/C47H36F2N4O3/c48-41-27-35(11-15-45(41)55-29-37-13-9-33-5-1-3-7-43(33)52-37)39(25-31-17-21-50-22-18-31)47(54)40(26-32-19-23-51-24-20-32)36-12-16-46(42(49)28-36)56-30-38-14-10-34-6-2-4-8-44(34)53-38/h1-24,27-28,39-40H,25-26,29-30H2
InChIKeyQHKWVMHMANLYFW-UHFFFAOYSA-N
MW742.83 g/mol
LogP9.93
Rot. Bonds14

About 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one

2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one (PubChem CID 151585649) has the molecular formula C47H36F2N4O3 and a molecular weight of 742.83 g/mol. Its IUPAC name is 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one
PubChem CID151585649
Molecular FormulaC47H36F2N4O3
Molecular Weight742.83 g/mol
Exact Mass742.28
IUPAC Name2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one
SMILESO=C(C(Cc1ccncc1)c1ccc(OCc2ccc3ccccc3n2)c(F)c1)C(Cc1ccncc1)c1ccc(OCc2ccc3ccccc3n2)c(F)c1
InChIInChI=1S/C47H36F2N4O3/c48-41-27-35(11-15-45(41)55-29-37-13-9-33-5-1-3-7-43(33)52-37)39(25-31-17-21-50-22-18-31)47(54)40(26-32-19-23-51-24-20-32)36-12-16-46(42(49)28-36)56-30-38-14-10-34-6-2-4-8-44(34)53-38/h1-24,27-28,39-40H,25-26,29-30H2
InChIKeyQHKWVMHMANLYFW-UHFFFAOYSA-N
XLogP9.93
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one?
The IUPAC name of 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one (CID 151585649) is 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one.
What is the SMILES notation for 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one?
The canonical SMILES for 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one is O=C(C(Cc1ccncc1)c1ccc(OCc2ccc3ccccc3n2)c(F)c1)C(Cc1ccncc1)c1ccc(OCc2ccc3ccccc3n2)c(F)c1.
What is the InChIKey of 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one?
The InChIKey is QHKWVMHMANLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36F2N4O3/c48-41-27-35(11-15-45(41)55-29-37-13-9-33-5-1-3-7-43(33)52-37)39(25-31-17-21-50-22-18-31)47(54)40(26-32-19-23-51-24-20-32)36-12-16-46(42(49)28-36)56-30-38-14-10-34-6-2-4-8-44(34)53-38/h1-24,27-28,39-40H,25-26,29-30H2.
What are the key properties of 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one?
2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one has a molecular weight of 742.83 g/mol, XLogP of 9.93, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-fluoro-4-(quinolin-2-ylmethoxy)phenyl]-1,5-dipyridin-4-ylpentan-3-one is sourced from PubChem (CID 151585649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).