6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C18H18BNO4 — CID 102084097

IUPAC6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1ccc(-c2cccc(B3OC(=O)CN(C)CC(=O)O3)c2)cc1
InChIInChI=1S/C18H18BNO4/c1-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19-23-17(21)11-20(2)12-18(22)24-19/h3-10H,11-12H2,1-2H3
InChIKeyISMQHBPWIPHLSS-UHFFFAOYSA-N
MW323.16 g/mol
LogP1.39
Rot. Bonds2

About 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 102084097) has the molecular formula C18H18BNO4 and a molecular weight of 323.16 g/mol. Its IUPAC name is 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID102084097
Molecular FormulaC18H18BNO4
Molecular Weight323.16 g/mol
Exact Mass323.13
IUPAC Name6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1ccc(-c2cccc(B3OC(=O)CN(C)CC(=O)O3)c2)cc1
InChIInChI=1S/C18H18BNO4/c1-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19-23-17(21)11-20(2)12-18(22)24-19/h3-10H,11-12H2,1-2H3
InChIKeyISMQHBPWIPHLSS-UHFFFAOYSA-N
XLogP1.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

trans-2-Phenylvinylboronic acid MIDA ester
CID 71310633
6-Methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310892
2-Benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310673
2-(4-Ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310628
2-[1-(4-Fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 102112643
2-[1,1-Difluoro-2-(3-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740950
2-(2,2-Difluoro-1-phenylethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740953
2-[1,1-Difluoro-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740958
2-[2,2-Difluoro-1-(3-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740964
2-[2,2-Difluoro-1-(4-fluorophenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740979
2-[1,1-Difluoro-2-(4-fluorophenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740982
2-(1,1-Difluoro-2-phenylethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740985

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 102084097) is 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is Cc1ccc(-c2cccc(B3OC(=O)CN(C)CC(=O)O3)c2)cc1.
What is the InChIKey of 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is ISMQHBPWIPHLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO4/c1-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19-23-17(21)11-20(2)12-18(22)24-19/h3-10H,11-12H2,1-2H3.
What are the key properties of 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 323.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 102084097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).