dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate

C17H16N2O7 — CID 2798723

IUPACdimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate
SMILESCOC(=O)C=C(Nc1ccc2oc(=O)c(NC(C)=O)cc2c1)C(=O)OC
InChIInChI=1S/C17H16N2O7/c1-9(20)18-12-7-10-6-11(4-5-14(10)26-17(12)23)19-13(16(22)25-3)8-15(21)24-2/h4-8,19H,1-3H3,(H,18,20)
InChIKeyKZPAKTWYROXPLG-UHFFFAOYSA-N
MW360.32 g/mol
LogP1.39
Rot. Bonds5

About dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate

dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate (PubChem CID 2798723) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate
PubChem CID2798723
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Namedimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate
SMILESCOC(=O)C=C(Nc1ccc2oc(=O)c(NC(C)=O)cc2c1)C(=O)OC
InChIInChI=1S/C17H16N2O7/c1-9(20)18-12-7-10-6-11(4-5-14(10)26-17(12)23)19-13(16(22)25-3)8-15(21)24-2/h4-8,19H,1-3H3,(H,18,20)
InChIKeyKZPAKTWYROXPLG-UHFFFAOYSA-N
XLogP1.39
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
2-(3-acetamido-6-methoxy-2-oxochromen-7-yl)oxy-N-(3,4-dimethoxyphenyl)acetamide
CID 62705146
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]amino]but-2-enedioate
CID 168570386
N-[6-[(4-methylphenyl)sulfonylamino]-2-oxochromen-3-yl]acetamide
CID 2798637
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate (CID 2798723) is dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate is COC(=O)C=C(Nc1ccc2oc(=O)c(NC(C)=O)cc2c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate?
The InChIKey is KZPAKTWYROXPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/c1-9(20)18-12-7-10-6-11(4-5-14(10)26-17(12)23)19-13(16(22)25-3)8-15(21)24-2/h4-8,19H,1-3H3,(H,18,20).
What are the key properties of dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate?
dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate has a molecular weight of 360.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate is sourced from PubChem (CID 2798723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).