1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one

C26H22F2N2O4 — CID 53326944

IUPAC1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one
SMILESCCCC(O)(C(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1)c1cnc2ccccc2c1
InChIInChI=1S/C26H22F2N2O4/c1-2-12-26(32,19-14-17-7-3-4-8-20(17)30-16-19)24(31)18-10-11-21(34-25(27)28)22(15-18)33-23-9-5-6-13-29-23/h3-11,13-16,25,32H,2,12H2,1H3
InChIKeyBXLGIRSETJPNPM-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.89
Rot. Bonds9

About 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one

1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one (PubChem CID 53326944) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one
PubChem CID53326944
Molecular FormulaC26H22F2N2O4
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one
SMILESCCCC(O)(C(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1)c1cnc2ccccc2c1
InChIInChI=1S/C26H22F2N2O4/c1-2-12-26(32,19-14-17-7-3-4-8-20(17)30-16-19)24(31)18-10-11-21(34-25(27)28)22(15-18)33-23-9-5-6-13-29-23/h3-11,13-16,25,32H,2,12H2,1H3
InChIKeyBXLGIRSETJPNPM-UHFFFAOYSA-N
XLogP5.89
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one?
The IUPAC name of 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one (CID 53326944) is 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one is CCCC(O)(C(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1)c1cnc2ccccc2c1.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one?
The InChIKey is BXLGIRSETJPNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c1-2-12-26(32,19-14-17-7-3-4-8-20(17)30-16-19)24(31)18-10-11-21(34-25(27)28)22(15-18)33-23-9-5-6-13-29-23/h3-11,13-16,25,32H,2,12H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one?
1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one has a molecular weight of 464.47 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-pyridin-2-yloxyphenyl]-2-hydroxy-2-quinolin-3-ylpentan-1-one is sourced from PubChem (CID 53326944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).