3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H78B3BrO12 — CID 161013250

IUPAC3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(COCCCCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)COC1.CC1(COCCCCOc2cccc(Br)c2)COC1
InChIInChI=1S/C21H33BO5.C15H21BrO3.C12H24B2O4/c1-19(2)20(3,4)27-22(26-19)17-9-8-10-18(13-17)25-12-7-6-11-23-14-21(5)15-24-16-21;1-15(11-18-12-15)10-17-7-2-3-8-19-14-6-4-5-13(16)9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h8-10,13H,6-7,11-12,14-16H2,1-5H3;4-6,9H,2-3,7-8,10-12H2,1H3;1-8H3
InChIKeyTXJSLBWXMDCRGJ-UHFFFAOYSA-N
MW959.48 g/mol
LogP9.11
Rot. Bonds18

About 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161013250) has the molecular formula C48H78B3BrO12 and a molecular weight of 959.48 g/mol. Its IUPAC name is 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID161013250
Molecular FormulaC48H78B3BrO12
Molecular Weight959.48 g/mol
Exact Mass958.50
IUPAC Name3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(COCCCCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)COC1.CC1(COCCCCOc2cccc(Br)c2)COC1
InChIInChI=1S/C21H33BO5.C15H21BrO3.C12H24B2O4/c1-19(2)20(3,4)27-22(26-19)17-9-8-10-18(13-17)25-12-7-6-11-23-14-21(5)15-24-16-21;1-15(11-18-12-15)10-17-7-2-3-8-19-14-6-4-5-13(16)9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h8-10,13H,6-7,11-12,14-16H2,1-5H3;4-6,9H,2-3,7-8,10-12H2,1H3;1-8H3
InChIKeyTXJSLBWXMDCRGJ-UHFFFAOYSA-N
XLogP9.11
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.48
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
CID 58151419
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153
CID 88988357
CID 88988357
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
CID 113249455
3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]-N-[4-[3-[N-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenoxy]phenyl]-N-[4-[4-(N-[3-[4-(N-phenylanilino)phenoxy]phenyl]anilino)phenyl]phenyl]aniline
CID 59196910
2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131744711
3-[(3-bromophenoxy)methyl]-3-ethyloxetane
CID 84712954
(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
CID 101120379
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
CID 113249418

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161013250) is 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(COCCCCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)COC1.CC1(COCCCCOc2cccc(Br)c2)COC1.
What is the InChIKey of 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is TXJSLBWXMDCRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BO5.C15H21BrO3.C12H24B2O4/c1-19(2)20(3,4)27-22(26-19)17-9-8-10-18(13-17)25-12-7-6-11-23-14-21(5)15-24-16-21;1-15(11-18-12-15)10-17-7-2-3-8-19-14-6-4-5-13(16)9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h8-10,13H,6-7,11-12,14-16H2,1-5H3;4-6,9H,2-3,7-8,10-12H2,1H3;1-8H3.
What are the key properties of 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 959.48 g/mol, XLogP of 9.11, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).