1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one

C29H27NO3S — CID 123612473

IUPAC1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one
SMILESCc1cc(CC(=O)C(c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ccccc2C)ccn1
InChIInChI=1S/C29H27NO3S/c1-20-7-4-5-10-27(20)29(28(31)18-22-15-16-30-21(2)17-22)25-9-6-8-24(19-25)23-11-13-26(14-12-23)34(3,32)33/h4-17,19,29H,18H2,1-3H3
InChIKeyHMXPITPXFILFJI-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.71
Rot. Bonds7

About 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one

1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one (PubChem CID 123612473) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one
PubChem CID123612473
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one
SMILESCc1cc(CC(=O)C(c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ccccc2C)ccn1
InChIInChI=1S/C29H27NO3S/c1-20-7-4-5-10-27(20)29(28(31)18-22-15-16-30-21(2)17-22)25-9-6-8-24(19-25)23-11-13-26(14-12-23)34(3,32)33/h4-17,19,29H,18H2,1-3H3
InChIKeyHMXPITPXFILFJI-UHFFFAOYSA-N
XLogP5.71
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one
CID 77160266
2-methyl-4-[(3R)-3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propyl]pyridine
CID 66666797
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
CID 66666321
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
1-(4-bromophenyl)-1-(2-methylphenyl)-3-pyridin-4-ylpropan-2-one
CID 123290387
1,3-bis(2-methylphenyl)-1-phenylpropan-2-one
CID 15504285
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146
5-fluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]-4-phenylpentan-2-one
CID 58267215
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one
CID 58267060
methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
CID 66667204
3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile
CID 58267146

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one?
The IUPAC name of 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one (CID 123612473) is 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one?
The canonical SMILES for 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one is Cc1cc(CC(=O)C(c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ccccc2C)ccn1.
What is the InChIKey of 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one?
The InChIKey is HMXPITPXFILFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3S/c1-20-7-4-5-10-27(20)29(28(31)18-22-15-16-30-21(2)17-22)25-9-6-8-24(19-25)23-11-13-26(14-12-23)34(3,32)33/h4-17,19,29H,18H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one?
1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one has a molecular weight of 469.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-[3-(4-methylsulfonylphenyl)phenyl]propan-2-one is sourced from PubChem (CID 123612473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).