2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H29B2ClO5 — CID 101409619

IUPAC2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(OC(B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C19H29B2ClO5/c1-16(2)17(3,4)25-20(24-16)15(13-9-11-14(22)12-10-13)23-21-26-18(5,6)19(7,8)27-21/h9-12,15H,1-8H3
InChIKeyXHAXZOXTIZKBRC-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.62
Rot. Bonds4

About 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 101409619) has the molecular formula C19H29B2ClO5 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID101409619
Molecular FormulaC19H29B2ClO5
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Name2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(OC(B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C19H29B2ClO5/c1-16(2)17(3,4)25-20(24-16)15(13-9-11-14(22)12-10-13)23-21-26-18(5,6)19(7,8)27-21/h9-12,15H,1-8H3
InChIKeyXHAXZOXTIZKBRC-UHFFFAOYSA-N
XLogP4.62
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.62
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-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101011118
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166452002
2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132609191
4,4,5,5-tetramethyl-2-(1-phenylethoxy)-1,3,2-dioxaborolane
CID 102508609
4,4,5,5-tetramethyl-2-(1-phenylpropoxy)-1,3,2-dioxaborolane
CID 132609190
4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 165079137
N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline
CID 122213580
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 101409619) is 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(OC(B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XHAXZOXTIZKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29B2ClO5/c1-16(2)17(3,4)25-20(24-16)15(13-9-11-14(22)12-10-13)23-21-26-18(5,6)19(7,8)27-21/h9-12,15H,1-8H3.
What are the key properties of 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 394.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 101409619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).