methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate

C20H23NO3 — CID 146163950

IUPACmethyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate
SMILESCCC(=O)C[C@H](C)c1ccc(C(=O)OC)cc1-c1ccc(C)cn1
InChIInChI=1S/C20H23NO3/c1-5-16(22)10-14(3)17-8-7-15(20(23)24-4)11-18(17)19-9-6-13(2)12-21-19/h6-9,11-12,14H,5,10H2,1-4H3/t14-/m0/s1
InChIKeyGWUDTLURKAJEKH-AWEZNQCLSA-N
MW325.41 g/mol
LogP4.32
Rot. Bonds6

About methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate

methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate (PubChem CID 146163950) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate
PubChem CID146163950
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate
SMILESCCC(=O)C[C@H](C)c1ccc(C(=O)OC)cc1-c1ccc(C)cn1
InChIInChI=1S/C20H23NO3/c1-5-16(22)10-14(3)17-8-7-15(20(23)24-4)11-18(17)19-9-6-13(2)12-21-19/h6-9,11-12,14H,5,10H2,1-4H3/t14-/m0/s1
InChIKeyGWUDTLURKAJEKH-AWEZNQCLSA-N
XLogP4.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 14054768
methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate
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methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
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methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81311822
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
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methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate?
The IUPAC name of methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate (CID 146163950) is methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate.
What is the SMILES notation for methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate?
The canonical SMILES for methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate is CCC(=O)C[C@H](C)c1ccc(C(=O)OC)cc1-c1ccc(C)cn1.
What is the InChIKey of methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate?
The InChIKey is GWUDTLURKAJEKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO3/c1-5-16(22)10-14(3)17-8-7-15(20(23)24-4)11-18(17)19-9-6-13(2)12-21-19/h6-9,11-12,14H,5,10H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate?
methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-2-pyridinyl)-4-[(2S)-4-oxohexan-2-yl]benzoate is sourced from PubChem (CID 146163950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).