2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid

C26H33BO7 — CID 154468061

IUPAC2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCC1(C)OB(c2cc(COc3ccccc3CC(=O)O)cc(OCC3CCCO3)c2)OC1(C)C
InChIInChI=1S/C26H33BO7/c1-25(2)26(3,4)34-27(33-25)20-12-18(13-22(15-20)31-17-21-9-7-11-30-21)16-32-23-10-6-5-8-19(23)14-24(28)29/h5-6,8,10,12-13,15,21H,7,9,11,14,16-17H2,1-4H3,(H,28,29)
InChIKeyXEFPTQWYROFHGO-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.75
Rot. Bonds9

About 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 154468061) has the molecular formula C26H33BO7 and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid
PubChem CID154468061
Molecular FormulaC26H33BO7
Molecular Weight468.36 g/mol
Exact Mass468.23
IUPAC Name2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid
SMILESCC1(C)OB(c2cc(COc3ccccc3CC(=O)O)cc(OCC3CCCO3)c2)OC1(C)C
InChIInChI=1S/C26H33BO7/c1-25(2)26(3,4)34-27(33-25)20-12-18(13-22(15-20)31-17-21-9-7-11-30-21)16-32-23-10-6-5-8-19(23)14-24(28)29/h5-6,8,10,12-13,15,21H,7,9,11,14,16-17H2,1-4H3,(H,28,29)
InChIKeyXEFPTQWYROFHGO-UHFFFAOYSA-N
XLogP3.75
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane
CID 145093484
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
CID 145093485
methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172711436
4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 99773337
(2-ethoxyphenyl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 55323446
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
CID 112741649
2-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]acetic acid
CID 80721764
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
3-(oxolan-2-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172644927
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
CID 121379553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid (CID 154468061) is 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid is CC1(C)OB(c2cc(COc3ccccc3CC(=O)O)cc(OCC3CCCO3)c2)OC1(C)C.
What is the InChIKey of 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is XEFPTQWYROFHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BO7/c1-25(2)26(3,4)34-27(33-25)20-12-18(13-22(15-20)31-17-21-9-7-11-30-21)16-32-23-10-6-5-8-19(23)14-24(28)29/h5-6,8,10,12-13,15,21H,7,9,11,14,16-17H2,1-4H3,(H,28,29).
What are the key properties of 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 468.36 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 154468061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).