methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate

C29H38BNO7 — CID 142389521

IUPACmethyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(OCCOCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C1=O
InChIInChI=1S/C29H38BNO7/c1-19(2)25(27(33)34-7)31-17-21-10-13-23(16-24(21)26(31)32)36-15-14-35-18-20-8-11-22(12-9-20)30-37-28(3,4)29(5,6)38-30/h8-13,16,19,25H,14-15,17-18H2,1-7H3
InChIKeyRFTUOJRPHYSPQT-UHFFFAOYSA-N
MW523.44 g/mol
LogP3.73
Rot. Bonds10

About methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate

methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate (PubChem CID 142389521) has the molecular formula C29H38BNO7 and a molecular weight of 523.44 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate
PubChem CID142389521
Molecular FormulaC29H38BNO7
Molecular Weight523.44 g/mol
Exact Mass523.27
IUPAC Namemethyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(OCCOCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C1=O
InChIInChI=1S/C29H38BNO7/c1-19(2)25(27(33)34-7)31-17-21-10-13-23(16-24(21)26(31)32)36-15-14-35-18-20-8-11-22(12-9-20)30-37-28(3,4)29(5,6)38-30/h8-13,16,19,25H,14-15,17-18H2,1-7H3
InChIKeyRFTUOJRPHYSPQT-UHFFFAOYSA-N
XLogP3.73
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate (CID 142389521) is methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate is COC(=O)C(C(C)C)N1Cc2ccc(OCCOCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C1=O.
What is the InChIKey of methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?
The InChIKey is RFTUOJRPHYSPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BNO7/c1-19(2)25(27(33)34-7)31-17-21-10-13-23(16-24(21)26(31)32)36-15-14-35-18-20-8-11-22(12-9-20)30-37-28(3,4)29(5,6)38-30/h8-13,16,19,25H,14-15,17-18H2,1-7H3.
What are the key properties of methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?
methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate has a molecular weight of 523.44 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 142389521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).