(4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one

C22H22N2O2 — CID 58255196

IUPAC(4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one
SMILESC=Cc1ccc([C@@H](C)CC(=O)Cc2ccc(-c3cnoc3C)cc2)nc1
InChIInChI=1S/C22H22N2O2/c1-4-17-7-10-22(23-13-17)15(2)11-20(25)12-18-5-8-19(9-6-18)21-14-24-26-16(21)3/h4-10,13-15H,1,11-12H2,2-3H3/t15-/m0/s1
InChIKeySQQSKCRRMUKBPM-HNNXBMFYSA-N
MW346.43 g/mol
LogP4.99
Rot. Bonds7

About (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one

(4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one (PubChem CID 58255196) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one
PubChem CID58255196
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one
SMILESC=Cc1ccc([C@@H](C)CC(=O)Cc2ccc(-c3cnoc3C)cc2)nc1
InChIInChI=1S/C22H22N2O2/c1-4-17-7-10-22(23-13-17)15(2)11-20(25)12-18-5-8-19(9-6-18)21-14-24-26-16(21)3/h4-10,13-15H,1,11-12H2,2-3H3/t15-/m0/s1
InChIKeySQQSKCRRMUKBPM-HNNXBMFYSA-N
XLogP4.99
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one?
The IUPAC name of (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one (CID 58255196) is (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one.
What is the SMILES notation for (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one?
The canonical SMILES for (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one is C=Cc1ccc([C@@H](C)CC(=O)Cc2ccc(-c3cnoc3C)cc2)nc1.
What is the InChIKey of (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one?
The InChIKey is SQQSKCRRMUKBPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-4-17-7-10-22(23-13-17)15(2)11-20(25)12-18-5-8-19(9-6-18)21-14-24-26-16(21)3/h4-10,13-15H,1,11-12H2,2-3H3/t15-/m0/s1.
What are the key properties of (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one?
(4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one has a molecular weight of 346.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-ethenyl-2-pyridinyl)-1-[4-(5-methyl-1,2-oxazol-4-yl)phenyl]pentan-2-one is sourced from PubChem (CID 58255196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).