methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate

C20H19NO6 — CID 137022502

IUPACmethyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(/C=C/C(=O)c2c(O)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C20H19NO6/c1-12-11-17(24)19(20(26)21-12)16(23)8-5-13-3-6-14(7-4-13)15(22)9-10-18(25)27-2/h3-8,11H,9-10H2,1-2H3,(H2,21,24,26)/b8-5+
InChIKeyQBOBUWOYBBIHPE-VMPITWQZSA-N
MW369.37 g/mol
LogP2.42
Rot. Bonds7

About methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate

methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate (PubChem CID 137022502) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate
PubChem CID137022502
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Namemethyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(/C=C/C(=O)c2c(O)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C20H19NO6/c1-12-11-17(24)19(20(26)21-12)16(23)8-5-13-3-6-14(7-4-13)15(22)9-10-18(25)27-2/h3-8,11H,9-10H2,1-2H3,(H2,21,24,26)/b8-5+
InChIKeyQBOBUWOYBBIHPE-VMPITWQZSA-N
XLogP2.42
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-fluoro-4-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)benzoate
CID 69792753
4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
CID 91642527
4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
CID 126801822
Benzenebutanoic acid, 3-[(3,5-diethyl-1,6-dihydro-4-hydroxy-6-oxo-2-pyridinyl)methyl]-alpha-ethyl-beta-oxo-, ethyl ester
CID 54680075
Methyl 4-(bis(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)benzoate
CID 54686418
6-ethyl-5-(4-methylbenzoyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 21293535
methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate
CID 67027252
chloro 4-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)benzoate
CID 69791859
methyl 4-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)benzoate
CID 69792611
4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-6-methyl-1H-pyridin-2-one
CID 137121356
4-hydroxy-3-[(E)-3-[4-(4-methoxybutanoyl)phenyl]prop-2-enoyl]-6-methyl-1H-pyridin-2-one
CID 137160555
Methyl 4-[1-(2,4-dihydroxy-6-methylpyridin-3-yl)-3-methoxy-3-oxopropyl]benzoate
CID 60176622

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate (CID 137022502) is methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(/C=C/C(=O)c2c(O)cc(C)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate?
The InChIKey is QBOBUWOYBBIHPE-VMPITWQZSA-N. The full InChI is InChI=1S/C20H19NO6/c1-12-11-17(24)19(20(26)21-12)16(23)8-5-13-3-6-14(7-4-13)15(22)9-10-18(25)27-2/h3-8,11H,9-10H2,1-2H3,(H2,21,24,26)/b8-5+.
What are the key properties of methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate?
methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate has a molecular weight of 369.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenyl]-4-oxobutanoate is sourced from PubChem (CID 137022502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).