methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate

C17H17NO4 — CID 18369422

IUPACmethyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
SMILESCOC(=O)CC(C(=O)c1ccc(OC)cc1)c1ccncc1
InChIInChI=1S/C17H17NO4/c1-21-14-5-3-13(4-6-14)17(20)15(11-16(19)22-2)12-7-9-18-10-8-12/h3-10,15H,11H2,1-2H3
InChIKeyQJFBMUQJRGXNST-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.62
Rot. Bonds6

About methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate

methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate (PubChem CID 18369422) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
PubChem CID18369422
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
SMILESCOC(=O)CC(C(=O)c1ccc(OC)cc1)c1ccncc1
InChIInChI=1S/C17H17NO4/c1-21-14-5-3-13(4-6-14)17(20)15(11-16(19)22-2)12-7-9-18-10-8-12/h3-10,15H,11H2,1-2H3
InChIKeyQJFBMUQJRGXNST-UHFFFAOYSA-N
XLogP2.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 82348331
ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate
CID 123462184
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 125429219
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
4-naphthalen-2-yl-4-oxo-3-pyridin-4-ylbutanoic acid
CID 22185202
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate (CID 18369422) is methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate is COC(=O)CC(C(=O)c1ccc(OC)cc1)c1ccncc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate?
The InChIKey is QJFBMUQJRGXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-14-5-3-13(4-6-14)17(20)15(11-16(19)22-2)12-7-9-18-10-8-12/h3-10,15H,11H2,1-2H3.
What are the key properties of methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate?
methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate has a molecular weight of 299.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 18369422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).