2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate

C23H29BO5 — CID 175894722

IUPAC2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
SMILESCC(=O)OCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1OCc1ccccc1
InChIInChI=1S/C23H29BO5/c1-17(25)26-15-14-19-12-9-13-20(24-28-22(2,3)23(4,5)29-24)21(19)27-16-18-10-7-6-8-11-18/h6-13H,14-16H2,1-5H3
InChIKeyFKXMHXPNNXARLE-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.67
Rot. Bonds7

About 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate

2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate (PubChem CID 175894722) has the molecular formula C23H29BO5 and a molecular weight of 396.29 g/mol. Its IUPAC name is 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
PubChem CID175894722
Molecular FormulaC23H29BO5
Molecular Weight396.29 g/mol
Exact Mass396.21
IUPAC Name2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
SMILESCC(=O)OCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1OCc1ccccc1
InChIInChI=1S/C23H29BO5/c1-17(25)26-15-14-19-12-9-13-20(24-28-22(2,3)23(4,5)29-24)21(19)27-16-18-10-7-6-8-11-18/h6-13H,14-16H2,1-5H3
InChIKeyFKXMHXPNNXARLE-UHFFFAOYSA-N
XLogP3.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.67
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-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
2-naphthalen-1-ylethyl acetate
CID 592920
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
CID 162387085
2-phenylethyl acetate
CID 7654
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 86222923
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
acetic acid;2-phenylethyl acetate
CID 174791962
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 170991882
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305
2-naphthalen-1-ylethanol;2-naphthalen-1-ylethyl acetate
CID 158105320

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate?
The IUPAC name of 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate (CID 175894722) is 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate.
What is the SMILES notation for 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate?
The canonical SMILES for 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate is CC(=O)OCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1OCc1ccccc1.
What is the InChIKey of 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate?
The InChIKey is FKXMHXPNNXARLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BO5/c1-17(25)26-15-14-19-12-9-13-20(24-28-22(2,3)23(4,5)29-24)21(19)27-16-18-10-7-6-8-11-18/h6-13H,14-16H2,1-5H3.
What are the key properties of 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate?
2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate has a molecular weight of 396.29 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate is sourced from PubChem (CID 175894722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).