4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane

C20H24BNO5 — CID 112741628

IUPAC4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24BNO5/c1-14-11-17(9-10-18(14)22(23)24)25-13-15-7-6-8-16(12-15)21-26-19(2,3)20(4,5)27-21/h6-12H,13H2,1-5H3
InChIKeyYRDXYSQZESRRBB-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.78
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 112741628) has the molecular formula C20H24BNO5 and a molecular weight of 369.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
PubChem CID112741628
Molecular FormulaC20H24BNO5
Molecular Weight369.23 g/mol
Exact Mass369.17
IUPAC Name4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24BNO5/c1-14-11-17(9-10-18(14)22(23)24)25-13-15-7-6-8-16(12-15)21-26-19(2,3)20(4,5)27-21/h6-12H,13H2,1-5H3
InChIKeyYRDXYSQZESRRBB-UHFFFAOYSA-N
XLogP3.78
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
CID 71378325
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane (CID 112741628) is 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane is Cc1cc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is YRDXYSQZESRRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO5/c1-14-11-17(9-10-18(14)22(23)24)25-13-15-7-6-8-16(12-15)21-26-19(2,3)20(4,5)27-21/h6-12H,13H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 369.23 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 112741628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).