(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid

C14H14N2O6 — CID 59869601

IUPAC(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid
SMILESCOc1cc(/C=C2/OC(=O)N(C(=O)O)C2=O)ccc1N(C)C
InChIInChI=1S/C14H14N2O6/c1-15(2)9-5-4-8(6-10(9)21-3)7-11-12(17)16(13(18)19)14(20)22-11/h4-7H,1-3H3,(H,18,19)/b11-7+
InChIKeyGLWPZAJZXWKWLR-YRNVUSSQSA-N
MW306.27 g/mol
LogP1.76
Rot. Bonds3

About (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid

(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 59869601) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID59869601
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid
SMILESCOc1cc(/C=C2/OC(=O)N(C(=O)O)C2=O)ccc1N(C)C
InChIInChI=1S/C14H14N2O6/c1-15(2)9-5-4-8(6-10(9)21-3)7-11-12(17)16(13(18)19)14(20)22-11/h4-7H,1-3H3,(H,18,19)/b11-7+
InChIKeyGLWPZAJZXWKWLR-YRNVUSSQSA-N
XLogP1.76
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid with MolForge

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Related Compounds

(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde
CID 87199444
4-(dimethylamino)-3-methoxybenzaldehyde;4-fluoro-3-methoxybenzaldehyde
CID 161410830
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058
(5E)-5-[[4-(dimethylamino)-3-methylphenyl]methylidene]-3-ethyl-2-methylimino-1,3-oxazolidin-4-one
CID 138738457
(5E)-5-[[4-(dimethylamino)-3-methylphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 58711482
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 91944229
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,5-dimethoxy-1-benzofuran-3-one
CID 10382733
methyl 3-[5-(naphthalen-2-ylmethylidene)-2,4-dioxo-1,3-oxazolidin-3-yl]propanoate
CID 76625275
methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 6535313

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid (CID 59869601) is (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid is COc1cc(/C=C2/OC(=O)N(C(=O)O)C2=O)ccc1N(C)C.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is GLWPZAJZXWKWLR-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-15(2)9-5-4-8(6-10(9)21-3)7-11-12(17)16(13(18)19)14(20)22-11/h4-7H,1-3H3,(H,18,19)/b11-7+.
What are the key properties of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid?
(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 59869601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).