dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate

C15H18N2O7 — CID 168568697

IUPACdimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H18N2O7/c1-21-12-7-9(5-6-10(12)17-15(20)24-4)16-11(14(19)23-3)8-13(18)22-2/h5-8,16H,1-4H3,(H,17,20)/b11-8+
InChIKeyCFICGUXBALGXGE-DHZHZOJOSA-N
MW338.32 g/mol
LogP1.52
Rot. Bonds6

About dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate

dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate (PubChem CID 168568697) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
PubChem CID168568697
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Namedimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H18N2O7/c1-21-12-7-9(5-6-10(12)17-15(20)24-4)16-11(14(19)23-3)8-13(18)22-2/h5-8,16H,1-4H3,(H,17,20)/b11-8+
InChIKeyCFICGUXBALGXGE-DHZHZOJOSA-N
XLogP1.52
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
CID 168567761
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567244

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate (CID 168568697) is dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(NC(=O)OC)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate?
The InChIKey is CFICGUXBALGXGE-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H18N2O7/c1-21-12-7-9(5-6-10(12)17-15(20)24-4)16-11(14(19)23-3)8-13(18)22-2/h5-8,16H,1-4H3,(H,17,20)/b11-8+.
What are the key properties of dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate?
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate has a molecular weight of 338.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate is sourced from PubChem (CID 168568697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).