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

C22H19BrFNO2 — CID 66666257

IUPAC3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(Br)cc2)c2ccc(C)cc2F)cn1
InChIInChI=1S/C22H19BrFNO2/c1-14-3-9-18(20(24)11-14)19(15-4-7-17(23)8-5-15)12-21(26)16-6-10-22(27-2)25-13-16/h3-11,13,19H,12H2,1-2H3
InChIKeyJZKCFJWBLPIIGZ-UHFFFAOYSA-N
MW428.30 g/mol
LogP5.71
Rot. Bonds6

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

3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one (PubChem CID 66666257) has the molecular formula C22H19BrFNO2 and a molecular weight of 428.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
PubChem CID66666257
Molecular FormulaC22H19BrFNO2
Molecular Weight428.30 g/mol
Exact Mass427.06
IUPAC Name3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(Br)cc2)c2ccc(C)cc2F)cn1
InChIInChI=1S/C22H19BrFNO2/c1-14-3-9-18(20(24)11-14)19(15-4-7-17(23)8-5-15)12-21(26)16-6-10-22(27-2)25-13-16/h3-11,13,19H,12H2,1-2H3
InChIKeyJZKCFJWBLPIIGZ-UHFFFAOYSA-N
XLogP5.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.30
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(4-bromophenyl)-3-(2,4-difluorophenyl)propyl]-2-methoxypyridine
CID 66666506
3-(4-bromophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
CID 161119068
N-[1-(4-bromophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 47124570
(3S)-3-(4-bromophenyl)-3-(2,4-difluorophenyl)-N-methoxy-N-methylpropanamide
CID 124560664
(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 87237188
3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 134498900
N-(4-bromo-2-fluorophenyl)-6-methoxypyridine-3-carboxamide
CID 134017875
(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666343
5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one
CID 154034378
1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one
CID 66669198
2-(4-bromo-2-chlorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
CID 66699491
N-[1-(2,4-difluorophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 17494652

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one (CID 66666257) is 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one is COc1ccc(C(=O)CC(c2ccc(Br)cc2)c2ccc(C)cc2F)cn1.
What is the InChIKey of 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
The InChIKey is JZKCFJWBLPIIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFNO2/c1-14-3-9-18(20(24)11-14)19(15-4-7-17(23)8-5-15)12-21(26)16-6-10-22(27-2)25-13-16/h3-11,13,19H,12H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one?
3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one has a molecular weight of 428.30 g/mol, XLogP of 5.71, 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-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one is sourced from PubChem (CID 66666257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).