dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate

C18H24BNO6 — CID 168570197

IUPACdimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC
InChIInChI=1S/C18H24BNO6/c1-17(2)18(3,4)26-19(25-17)12-7-9-13(10-8-12)20-14(16(22)24-6)11-15(21)23-5/h7-11,20H,1-6H3/b14-11+
InChIKeyKBSFRUKYFIYMED-SDNWHVSQSA-N
MW361.20 g/mol
LogP1.63
Rot. Bonds5

About dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate

dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate (PubChem CID 168570197) has the molecular formula C18H24BNO6 and a molecular weight of 361.20 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate
PubChem CID168570197
Molecular FormulaC18H24BNO6
Molecular Weight361.20 g/mol
Exact Mass361.17
IUPAC Namedimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC
InChIInChI=1S/C18H24BNO6/c1-17(2)18(3,4)26-19(25-17)12-7-9-13(10-8-12)20-14(16(22)24-6)11-15(21)23-5/h7-11,20H,1-6H3/b14-11+
InChIKeyKBSFRUKYFIYMED-SDNWHVSQSA-N
XLogP1.63
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 162476624
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate (CID 168570197) is dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate?
The InChIKey is KBSFRUKYFIYMED-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H24BNO6/c1-17(2)18(3,4)26-19(25-17)12-7-9-13(10-8-12)20-14(16(22)24-6)11-15(21)23-5/h7-11,20H,1-6H3/b14-11+.
What are the key properties of dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate has a molecular weight of 361.20 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168570197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).