2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H29BO4 — CID 113249640

IUPAC2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C)cc(OCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C22H29BO4/c1-16-13-17(2)15-20(14-16)25-12-11-24-19-9-7-18(8-10-19)23-26-21(3,4)22(5,6)27-23/h7-10,13-15H,11-12H2,1-6H3
InChIKeyRCRXWZWBDUOQKA-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.06
Rot. Bonds6

About 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249640) has the molecular formula C22H29BO4 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249640
Molecular FormulaC22H29BO4
Molecular Weight368.28 g/mol
Exact Mass368.22
IUPAC Name2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C)cc(OCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C22H29BO4/c1-16-13-17(2)15-20(14-16)25-12-11-24-19-9-7-18(8-10-19)23-26-21(3,4)22(5,6)27-23/h7-10,13-15H,11-12H2,1-6H3
InChIKeyRCRXWZWBDUOQKA-UHFFFAOYSA-N
XLogP4.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249640) is 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(C)cc(OCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RCRXWZWBDUOQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO4/c1-16-13-17(2)15-20(14-16)25-12-11-24-19-9-7-18(8-10-19)23-26-21(3,4)22(5,6)27-23/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 368.28 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).