methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

C19H17NO7 — CID 135442659

IUPACmethyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1
InChIInChI=1S/C19H17NO7/c1-11-8-15(22)17(19(25)27-11)14(21)7-6-12-4-3-5-13(9-12)18(24)20-10-16(23)26-2/h3-9,22H,10H2,1-2H3,(H,20,24)/b7-6+
InChIKeyUVUWAVJKYQUPJU-VOTSOKGWSA-N
MW371.35 g/mol
LogP1.45
Rot. Bonds6

About methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (PubChem CID 135442659) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
PubChem CID135442659
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Namemethyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1
InChIInChI=1S/C19H17NO7/c1-11-8-15(22)17(19(25)27-11)14(21)7-6-12-4-3-5-13(9-12)18(24)20-10-16(23)26-2/h3-9,22H,10H2,1-2H3,(H,20,24)/b7-6+
InChIKeyUVUWAVJKYQUPJU-VOTSOKGWSA-N
XLogP1.45
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 68678457
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042
N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
CID 135556065
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 135677179
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135400437
3-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135520926
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 136650771
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (CID 135442659) is methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1.
What is the InChIKey of methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The InChIKey is UVUWAVJKYQUPJU-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17NO7/c1-11-8-15(22)17(19(25)27-11)14(21)7-6-12-4-3-5-13(9-12)18(24)20-10-16(23)26-2/h3-9,22H,10H2,1-2H3,(H,20,24)/b7-6+.
What are the key properties of methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate has a molecular weight of 371.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is sourced from PubChem (CID 135442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).