1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one

C37H29Br2F2NO3 — CID 66669198

IUPAC1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one
SMILESCc1cc(F)ccc1C(CC(=O)c1ccc(=O)n(C(=O)CC(c2ccc(Br)cc2)c2ccc(F)cc2C)c1)c1ccc(Br)cc1
InChIInChI=1S/C37H29Br2F2NO3/c1-22-17-29(40)12-14-31(22)33(24-3-8-27(38)9-4-24)19-35(43)26-7-16-36(44)42(21-26)37(45)20-34(25-5-10-28(39)11-6-25)32-15-13-30(41)18-23(32)2/h3-18,21,33-34H,19-20H2,1-2H3
InChIKeyKZKKLMRNCQYXOI-UHFFFAOYSA-N
MW733.45 g/mol
LogP9.54
Rot. Bonds9

About 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one

1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one (PubChem CID 66669198) has the molecular formula C37H29Br2F2NO3 and a molecular weight of 733.45 g/mol. Its IUPAC name is 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one.

Molecular Properties

Compound Name1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one
PubChem CID66669198
Molecular FormulaC37H29Br2F2NO3
Molecular Weight733.45 g/mol
Exact Mass731.05
IUPAC Name1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one
SMILESCc1cc(F)ccc1C(CC(=O)c1ccc(=O)n(C(=O)CC(c2ccc(Br)cc2)c2ccc(F)cc2C)c1)c1ccc(Br)cc1
InChIInChI=1S/C37H29Br2F2NO3/c1-22-17-29(40)12-14-31(22)33(24-3-8-27(38)9-4-24)19-35(43)26-7-16-36(44)42(21-26)37(45)20-34(25-5-10-28(39)11-6-25)32-15-13-30(41)18-23(32)2/h3-18,21,33-34H,19-20H2,1-2H3
InChIKeyKZKKLMRNCQYXOI-UHFFFAOYSA-N
XLogP9.54
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.45
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one
CID 154034378
5-[3-(4-bromophenyl)-3-(2-fluorophenyl)propanoyl]-1-methylpyridin-2-one
CID 66669163
5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123329454
3-bromo-5-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-methylpyridin-2-one
CID 67015677
5-[3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 66669168
3-(4-bromophenyl)-1-(2,5-difluorophenyl)-3-(2-methylphenyl)propan-1-one
CID 67015511
(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666343
5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one
CID 172940468
3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
CID 66666257
1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
CID 66668194
4-[(1R)-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzonitrile
CID 67015760
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
CID 66668534

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one?
The IUPAC name of 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one (CID 66669198) is 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one.
What is the SMILES notation for 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one?
The canonical SMILES for 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one is Cc1cc(F)ccc1C(CC(=O)c1ccc(=O)n(C(=O)CC(c2ccc(Br)cc2)c2ccc(F)cc2C)c1)c1ccc(Br)cc1.
What is the InChIKey of 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one?
The InChIKey is KZKKLMRNCQYXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29Br2F2NO3/c1-22-17-29(40)12-14-31(22)33(24-3-8-27(38)9-4-24)19-35(43)26-7-16-36(44)42(21-26)37(45)20-34(25-5-10-28(39)11-6-25)32-15-13-30(41)18-23(32)2/h3-18,21,33-34H,19-20H2,1-2H3.
What are the key properties of 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one?
1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one has a molecular weight of 733.45 g/mol, XLogP of 9.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one is sourced from PubChem (CID 66669198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).