1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone

C26H20FNO3 — CID 142941220

IUPAC1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone
SMILESCC(=O)c1cc(CCc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C26H20FNO3/c1-16(29)22-14-21(9-4-17-2-7-20(27)8-3-17)28-24-10-5-18(12-23(22)24)19-6-11-25-26(13-19)31-15-30-25/h2-3,5-8,10-14H,4,9,15H2,1H3
InChIKeyKFQXQLMHAMVUAO-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.76
Rot. Bonds5

About 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone

1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone (PubChem CID 142941220) has the molecular formula C26H20FNO3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone
PubChem CID142941220
Molecular FormulaC26H20FNO3
Molecular Weight413.45 g/mol
Exact Mass413.14
IUPAC Name1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone
SMILESCC(=O)c1cc(CCc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C26H20FNO3/c1-16(29)22-14-21(9-4-17-2-7-20(27)8-3-17)28-24-10-5-18(12-23(22)24)19-6-11-25-26(13-19)31-15-30-25/h2-3,5-8,10-14H,4,9,15H2,1H3
InChIKeyKFQXQLMHAMVUAO-UHFFFAOYSA-N
XLogP5.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727684
2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 30850612
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
6-(1,3-benzodioxol-5-yl)-N-ethyl-2-(methylamino)-N-propylquinoline-4-carboxamide
CID 142940942
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
[6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727482
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
CID 4543838

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone?
The IUPAC name of 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone (CID 142941220) is 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone?
The canonical SMILES for 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone is CC(=O)c1cc(CCc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone?
The InChIKey is KFQXQLMHAMVUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO3/c1-16(29)22-14-21(9-4-17-2-7-20(27)8-3-17)28-24-10-5-18(12-23(22)24)19-6-11-25-26(13-19)31-15-30-25/h2-3,5-8,10-14H,4,9,15H2,1H3.
What are the key properties of 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone?
1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone has a molecular weight of 413.45 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone is sourced from PubChem (CID 142941220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).