4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane

C19H22BNO5 — CID 165390886

IUPAC4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)OC1(C)C
InChIInChI=1S/C19H22BNO5/c1-18(2)19(3,4)26-20(25-18)15-8-10-17(11-9-15)24-13-14-6-5-7-16(12-14)21(22)23/h5-12H,13H2,1-4H3
InChIKeyRJULBQASLFSSCK-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.47
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 165390886) has the molecular formula C19H22BNO5 and a molecular weight of 355.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID165390886
Molecular FormulaC19H22BNO5
Molecular Weight355.20 g/mol
Exact Mass355.16
IUPAC Name4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)OC1(C)C
InChIInChI=1S/C19H22BNO5/c1-18(2)19(3,4)26-20(25-18)15-8-10-17(11-9-15)24-13-14-6-5-7-16(12-14)21(22)23/h5-12H,13H2,1-4H3
InChIKeyRJULBQASLFSSCK-UHFFFAOYSA-N
XLogP3.47
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.47
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-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane (CID 165390886) is 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is RJULBQASLFSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO5/c1-18(2)19(3,4)26-20(25-18)15-8-10-17(11-9-15)24-13-14-6-5-7-16(12-14)21(22)23/h5-12H,13H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 355.20 g/mol, XLogP of 3.47, 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-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165390886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).