1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one

C24H18F2N2O2 — CID 167606070

IUPAC1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one
SMILESCc1c(Oc2ccnc3cc(F)cc(F)c23)cccc1C(=O)CCc1ccncc1
InChIInChI=1S/C24H18F2N2O2/c1-15-18(21(29)6-5-16-7-10-27-11-8-16)3-2-4-22(15)30-23-9-12-28-20-14-17(25)13-19(26)24(20)23/h2-4,7-14H,5-6H2,1H3
InChIKeyKJZXHTSAWIBVNC-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.82
Rot. Bonds6

About 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one

1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one (PubChem CID 167606070) has the molecular formula C24H18F2N2O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one
PubChem CID167606070
Molecular FormulaC24H18F2N2O2
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one
SMILESCc1c(Oc2ccnc3cc(F)cc(F)c23)cccc1C(=O)CCc1ccncc1
InChIInChI=1S/C24H18F2N2O2/c1-15-18(21(29)6-5-16-7-10-27-11-8-16)3-2-4-22(15)30-23-9-12-28-20-14-17(25)13-19(26)24(20)23/h2-4,7-14H,5-6H2,1H3
InChIKeyKJZXHTSAWIBVNC-UHFFFAOYSA-N
XLogP5.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one (CID 167606070) is 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one is Cc1c(Oc2ccnc3cc(F)cc(F)c23)cccc1C(=O)CCc1ccncc1.
What is the InChIKey of 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is KJZXHTSAWIBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O2/c1-15-18(21(29)6-5-16-7-10-27-11-8-16)3-2-4-22(15)30-23-9-12-28-20-14-17(25)13-19(26)24(20)23/h2-4,7-14H,5-6H2,1H3.
What are the key properties of 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one?
1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 404.42 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,7-difluoroquinolin-4-yl)oxy-2-methylphenyl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 167606070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).