methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

C22H18N2O6 — CID 67348042

IUPACmethyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(C=CC(=O)c2c(O)c3ccccc3[nH]c2=O)c1
InChIInChI=1S/C22H18N2O6/c1-30-18(26)12-23-21(28)14-6-4-5-13(11-14)9-10-17(25)19-20(27)15-7-2-3-8-16(15)24-22(19)29/h2-11H,12H2,1H3,(H,23,28)(H2,24,27,29)
InChIKeyUKWFAMKSVBFNSX-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (PubChem CID 67348042) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
PubChem CID67348042
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Namemethyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(C=CC(=O)c2c(O)c3ccccc3[nH]c2=O)c1
InChIInChI=1S/C22H18N2O6/c1-30-18(26)12-23-21(28)14-6-4-5-13(11-14)9-10-17(25)19-20(27)15-7-2-3-8-16(15)24-22(19)29/h2-11H,12H2,1H3,(H,23,28)(H2,24,27,29)
InChIKeyUKWFAMKSVBFNSX-UHFFFAOYSA-N
XLogP2.03
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 91160757
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659
2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 54725032
methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 68678457
N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 136650771
methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 69080339
4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one
CID 58710107
methyl 2-[(3-hydroxybenzoyl)amino]acetate
CID 578046
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 54684670
methyl 2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetate
CID 47153631
2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
CID 135555974
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (CID 67348042) is methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(C=CC(=O)c2c(O)c3ccccc3[nH]c2=O)c1.
What is the InChIKey of methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The InChIKey is UKWFAMKSVBFNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-30-18(26)12-23-21(28)14-6-4-5-13(11-14)9-10-17(25)19-20(27)15-7-2-3-8-16(15)24-22(19)29/h2-11H,12H2,1H3,(H,23,28)(H2,24,27,29).
What are the key properties of methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate has a molecular weight of 406.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is sourced from PubChem (CID 67348042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).