methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate

C25H36BNO7 — CID 140881952

IUPACmethyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OCCCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)no1)C(C)C
InChIInChI=1S/C25H36BNO7/c1-17(2)22(23(28)29-7)20-16-21(27-32-20)31-15-9-8-14-30-19-12-10-18(11-13-19)26-33-24(3,4)25(5,6)34-26/h10-13,16-17,22H,8-9,14-15H2,1-7H3
InChIKeyTYVATZHENYVMFY-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.12
Rot. Bonds11

About methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate

methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate (PubChem CID 140881952) has the molecular formula C25H36BNO7 and a molecular weight of 473.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate
PubChem CID140881952
Molecular FormulaC25H36BNO7
Molecular Weight473.38 g/mol
Exact Mass473.26
IUPAC Namemethyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OCCCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)no1)C(C)C
InChIInChI=1S/C25H36BNO7/c1-17(2)22(23(28)29-7)20-16-21(27-32-20)31-15-9-8-14-30-19-12-10-18(11-13-19)26-33-24(3,4)25(5,6)34-26/h10-13,16-17,22H,8-9,14-15H2,1-7H3
InChIKeyTYVATZHENYVMFY-UHFFFAOYSA-N
XLogP4.12
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate with MolForge

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Related Compounds

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168903863
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 168896572
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
CID 58473716
ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141
N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine
CID 145274926
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate (CID 140881952) is methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate is COC(=O)C(c1cc(OCCCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)no1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate?
The InChIKey is TYVATZHENYVMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BNO7/c1-17(2)22(23(28)29-7)20-16-21(27-32-20)31-15-9-8-14-30-19-12-10-18(11-13-19)26-33-24(3,4)25(5,6)34-26/h10-13,16-17,22H,8-9,14-15H2,1-7H3.
What are the key properties of methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate has a molecular weight of 473.38 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 140881952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).