methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate

C16H23BO5 — CID 171373954

IUPACmethyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)10-12-9-11(14(18)20-6)7-8-13(12)19-5/h7-9H,10H2,1-6H3
InChIKeyFMBIGORHGAPJDO-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.66
Rot. Bonds4

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

methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate (PubChem CID 171373954) has the molecular formula C16H23BO5 and a molecular weight of 306.17 g/mol. Its IUPAC name is methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
PubChem CID171373954
Molecular FormulaC16H23BO5
Molecular Weight306.17 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)10-12-9-11(14(18)20-6)7-8-13(12)19-5/h7-9H,10H2,1-6H3
InChIKeyFMBIGORHGAPJDO-UHFFFAOYSA-N
XLogP2.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
CID 67534798
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
CID 170805467
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
CID 142704725
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
CID 171373886
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate (CID 171373954) is methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate is COC(=O)c1ccc(OC)c(CB2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
The InChIKey is FMBIGORHGAPJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)10-12-9-11(14(18)20-6)7-8-13(12)19-5/h7-9H,10H2,1-6H3.
What are the key properties of methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate has a molecular weight of 306.17 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate is sourced from PubChem (CID 171373954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).