5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C18H18BNO4 — CID 135007569

IUPAC5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCc1ccc(-c2cccc([B-]34OC(=O)C[N+]3(C)CC(=O)O4)c2)cc1
InChIInChI=1S/C18H18BNO4/c1-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19-20(2,11-17(21)23-19)12-18(22)24-19/h3-10H,11-12H2,1-2H3
InChIKeyYOTXERUOMTUKRC-UHFFFAOYSA-N
MW323.16 g/mol
LogP1.37
Rot. Bonds2

About 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 135007569) has the molecular formula C18H18BNO4 and a molecular weight of 323.16 g/mol. Its IUPAC name is 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID135007569
Molecular FormulaC18H18BNO4
Molecular Weight323.16 g/mol
Exact Mass323.13
IUPAC Name5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCc1ccc(-c2cccc([B-]34OC(=O)C[N+]3(C)CC(=O)O4)c2)cc1
InChIInChI=1S/C18H18BNO4/c1-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19-20(2,11-17(21)23-19)12-18(22)24-19/h3-10H,11-12H2,1-2H3
InChIKeyYOTXERUOMTUKRC-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 135007569) is 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is Cc1ccc(-c2cccc([B-]34OC(=O)C[N+]3(C)CC(=O)O4)c2)cc1.
What is the InChIKey of 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is YOTXERUOMTUKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO4/c1-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19-20(2,11-17(21)23-19)12-18(22)24-19/h3-10H,11-12H2,1-2H3.
What are the key properties of 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 323.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(4-methylphenyl)phenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 135007569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).