3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one

C21H17BrFNO2 — CID 66669254

IUPAC3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(Br)cc2)c2ccccc2F)cn1
InChIInChI=1S/C21H17BrFNO2/c1-26-21-11-8-15(13-24-21)20(25)12-18(14-6-9-16(22)10-7-14)17-4-2-3-5-19(17)23/h2-11,13,18H,12H2,1H3
InChIKeyXRJMFCCNVMUIKR-UHFFFAOYSA-N
MW414.27 g/mol
LogP5.40
Rot. Bonds6

About 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one

3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one (PubChem CID 66669254) has the molecular formula C21H17BrFNO2 and a molecular weight of 414.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
PubChem CID66669254
Molecular FormulaC21H17BrFNO2
Molecular Weight414.27 g/mol
Exact Mass413.04
IUPAC Name3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(Br)cc2)c2ccccc2F)cn1
InChIInChI=1S/C21H17BrFNO2/c1-26-21-11-8-15(13-24-21)20(25)12-18(14-6-9-16(22)10-7-14)17-4-2-3-5-19(17)23/h2-11,13,18H,12H2,1H3
InChIKeyXRJMFCCNVMUIKR-UHFFFAOYSA-N
XLogP5.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

{6-[6-(Allyl-methyl-amino)-hexyloxy]-pyridin-3-yl}-(4-bromo-phenyl)-methanone; fumarate
CID 10862930
2-[[3-Acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557927
2-[[3-Acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118558018
2-[[3-Bromo-1-(m-tolylmethyl)pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118558065
(4-Methoxyphenyl)-3-pyridinylmethanone
CID 32108
(3-(4-bromophenyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 4246771
(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone;(E)-but-2-enedioic acid
CID 44341793
(4-bromophenyl)-[6-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-pyridinyl]methanone
CID 44427932
(E)-1-[2-(6-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60144194
(E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one
CID 118725317
2,2-Difluoro-6-phenoxy-1-pyridin-3-ylhexan-1-one
CID 25019392
(3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 3791076

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one (CID 66669254) is 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one is COc1ccc(C(=O)CC(c2ccc(Br)cc2)c2ccccc2F)cn1.
What is the InChIKey of 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
The InChIKey is XRJMFCCNVMUIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFNO2/c1-26-21-11-8-15(13-24-21)20(25)12-18(14-6-9-16(22)10-7-14)17-4-2-3-5-19(17)23/h2-11,13,18H,12H2,1H3.
What are the key properties of 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one has a molecular weight of 414.27 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one is sourced from PubChem (CID 66669254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).