2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H26BFO5 — CID 171772584

IUPAC2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2OC)cc1F
InChIInChI=1S/C21H26BFO5/c1-20(2)21(3,4)28-22(27-20)15-8-10-18(19(12-15)25-6)26-13-14-7-9-17(24-5)16(23)11-14/h7-12H,13H2,1-6H3
InChIKeyIKFLOZHKEIQSJH-UHFFFAOYSA-N
MW388.24 g/mol
LogP3.72
Rot. Bonds6

About 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171772584) has the molecular formula C21H26BFO5 and a molecular weight of 388.24 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171772584
Molecular FormulaC21H26BFO5
Molecular Weight388.24 g/mol
Exact Mass388.19
IUPAC Name2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2OC)cc1F
InChIInChI=1S/C21H26BFO5/c1-20(2)21(3,4)28-22(27-20)15-8-10-18(19(12-15)25-6)26-13-14-7-9-17(24-5)16(23)11-14/h7-12H,13H2,1-6H3
InChIKeyIKFLOZHKEIQSJH-UHFFFAOYSA-N
XLogP3.72
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772488
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123913213
[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methoxyphenyl]methanamine
CID 43332360
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171772584) is 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2OC)cc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IKFLOZHKEIQSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFO5/c1-20(2)21(3,4)28-22(27-20)15-8-10-18(19(12-15)25-6)26-13-14-7-9-17(24-5)16(23)11-14/h7-12H,13H2,1-6H3.
What are the key properties of 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 388.24 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171772584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).