(1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one

C22H20ClNO — CID 66667313

IUPAC(1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one
SMILESCC(=O)[C@@](c1ccccc1)(c1ccnc(C)c1)c1ccc(Cl)cc1C
InChIInChI=1S/C22H20ClNO/c1-15-13-20(23)9-10-21(15)22(17(3)25,18-7-5-4-6-8-18)19-11-12-24-16(2)14-19/h4-14H,1-3H3/t22-/m1/s1
InChIKeyCULPDAHVRARONG-JOCHJYFZSA-N
MW349.86 g/mol
LogP5.28
Rot. Bonds4

About (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one

(1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one (PubChem CID 66667313) has the molecular formula C22H20ClNO and a molecular weight of 349.86 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one.

Molecular Properties

Compound Name(1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one
PubChem CID66667313
Molecular FormulaC22H20ClNO
Molecular Weight349.86 g/mol
Exact Mass349.12
IUPAC Name(1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one
SMILESCC(=O)[C@@](c1ccccc1)(c1ccnc(C)c1)c1ccc(Cl)cc1C
InChIInChI=1S/C22H20ClNO/c1-15-13-20(23)9-10-21(15)22(17(3)25,18-7-5-4-6-8-18)19-11-12-24-16(2)14-19/h4-14H,1-3H3/t22-/m1/s1
InChIKeyCULPDAHVRARONG-JOCHJYFZSA-N
XLogP5.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one?
The IUPAC name of (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one (CID 66667313) is (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one.
What is the SMILES notation for (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one?
The canonical SMILES for (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one is CC(=O)[C@@](c1ccccc1)(c1ccnc(C)c1)c1ccc(Cl)cc1C.
What is the InChIKey of (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one?
The InChIKey is CULPDAHVRARONG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20ClNO/c1-15-13-20(23)9-10-21(15)22(17(3)25,18-7-5-4-6-8-18)19-11-12-24-16(2)14-19/h4-14H,1-3H3/t22-/m1/s1.
What are the key properties of (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one?
(1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one has a molecular weight of 349.86 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-phenylpropan-2-one is sourced from PubChem (CID 66667313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).