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

C19H29BO5 — CID 67397305

IUPACethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1OC
InChIInChI=1S/C19H29BO5/c1-7-23-16(21)13-9-11-14-10-8-12-15(17(14)22-6)20-24-18(2,3)19(4,5)25-20/h8,10,12H,7,9,11,13H2,1-6H3
InChIKeyDKFVRVMDIHGDLK-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.88
Rot. Bonds7

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

ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate (PubChem CID 67397305) has the molecular formula C19H29BO5 and a molecular weight of 348.25 g/mol. Its IUPAC name is ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
PubChem CID67397305
Molecular FormulaC19H29BO5
Molecular Weight348.25 g/mol
Exact Mass348.21
IUPAC Nameethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1OC
InChIInChI=1S/C19H29BO5/c1-7-23-16(21)13-9-11-14-10-8-12-15(17(14)22-6)20-24-18(2,3)19(4,5)25-20/h8,10,12H,7,9,11,13H2,1-6H3
InChIKeyDKFVRVMDIHGDLK-UHFFFAOYSA-N
XLogP2.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The IUPAC name of ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate (CID 67397305) is ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The canonical SMILES for ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate is CCOC(=O)CCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1OC.
What is the InChIKey of ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The InChIKey is DKFVRVMDIHGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO5/c1-7-23-16(21)13-9-11-14-10-8-12-15(17(14)22-6)20-24-18(2,3)19(4,5)25-20/h8,10,12H,7,9,11,13H2,1-6H3.
What are the key properties of ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate has a molecular weight of 348.25 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate is sourced from PubChem (CID 67397305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).