(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C19H30BNO4 — CID 143635290

IUPAC(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESC/C=C\C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1
InChIInChI=1S/C15H22BNO4.C4H8/c1-14(2)15(3,4)21-16(20-14)11-7-10(13(18)19)8-12(9-11)17(5)6;1-3-4-2/h7-9H,1-6H3,(H,18,19);3-4H,1-2H3/b;4-3-
InChIKeyUTZBXQCKMNEDPI-QGAMPUOQSA-N
MW347.26 g/mol
LogP3.33
Rot. Bonds3

About (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 143635290) has the molecular formula C19H30BNO4 and a molecular weight of 347.26 g/mol. Its IUPAC name is (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID143635290
Molecular FormulaC19H30BNO4
Molecular Weight347.26 g/mol
Exact Mass347.23
IUPAC Name(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESC/C=C\C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1
InChIInChI=1S/C15H22BNO4.C4H8/c1-14(2)15(3,4)21-16(20-14)11-7-10(13(18)19)8-12(9-11)17(5)6;1-3-4-2/h7-9H,1-6H3,(H,18,19);3-4H,1-2H3/b;4-3-
InChIKeyUTZBXQCKMNEDPI-QGAMPUOQSA-N
XLogP3.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid with MolForge

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Related Compounds

3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299
3-[[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 172776305
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene
CID 175425236
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
CID 91338145
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
CID 46739031
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 143635290) is (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is C/C=C\C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1.
What is the InChIKey of (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is UTZBXQCKMNEDPI-QGAMPUOQSA-N. The full InChI is InChI=1S/C15H22BNO4.C4H8/c1-14(2)15(3,4)21-16(20-14)11-7-10(13(18)19)8-12(9-11)17(5)6;1-3-4-2/h7-9H,1-6H3,(H,18,19);3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 347.26 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 143635290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).