methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate

C18H25BO6 — CID 59525499

IUPACmethyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14-11-12(22-5)7-8-13(14)15(20)9-10-16(21)23-6/h7-8,11H,9-10H2,1-6H3
InChIKeyBMBXNIGJLXQRPA-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate

methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate (PubChem CID 59525499) has the molecular formula C18H25BO6 and a molecular weight of 348.20 g/mol. Its IUPAC name is methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate
PubChem CID59525499
Molecular FormulaC18H25BO6
Molecular Weight348.20 g/mol
Exact Mass348.17
IUPAC Namemethyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14-11-12(22-5)7-8-13(14)15(20)9-10-16(21)23-6/h7-8,11H,9-10H2,1-6H3
InChIKeyBMBXNIGJLXQRPA-UHFFFAOYSA-N
XLogP2.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate with MolForge

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Related Compounds

2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate
CID 166099273
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605
methyl 4-(2-methoxy-5-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82553026
methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
CID 70956013
1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 132558417
[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
CID 102102929
N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide
CID 175436340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate (CID 59525499) is methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(OC)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate?
The InChIKey is BMBXNIGJLXQRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14-11-12(22-5)7-8-13(14)15(20)9-10-16(21)23-6/h7-8,11H,9-10H2,1-6H3.
What are the key properties of methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate?
methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate has a molecular weight of 348.20 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 59525499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).