2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C29H33BN2O8S — CID 67986973

IUPAC2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1cc(-c2cccc(COc3ccc(B4OC(=O)CN(C)CC(=O)O4)cc3)c2)c(C)nc1OCCCS(C)(=O)=O
InChIInChI=1S/C29H33BN2O8S/c1-20-15-26(21(2)31-29(20)37-13-6-14-41(4,35)36)23-8-5-7-22(16-23)19-38-25-11-9-24(10-12-25)30-39-27(33)17-32(3)18-28(34)40-30/h5,7-12,15-16H,6,13-14,17-19H2,1-4H3
InChIKeyIDJKIZKCLMNEMS-UHFFFAOYSA-N
MW580.47 g/mol
LogP2.48
Rot. Bonds10

About 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 67986973) has the molecular formula C29H33BN2O8S and a molecular weight of 580.47 g/mol. Its IUPAC name is 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID67986973
Molecular FormulaC29H33BN2O8S
Molecular Weight580.47 g/mol
Exact Mass580.21
IUPAC Name2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1cc(-c2cccc(COc3ccc(B4OC(=O)CN(C)CC(=O)O4)cc3)c2)c(C)nc1OCCCS(C)(=O)=O
InChIInChI=1S/C29H33BN2O8S/c1-20-15-26(21(2)31-29(20)37-13-6-14-41(4,35)36)23-8-5-7-22(16-23)19-38-25-11-9-24(10-12-25)30-39-27(33)17-32(3)18-28(34)40-30/h5,7-12,15-16H,6,13-14,17-19H2,1-4H3
InChIKeyIDJKIZKCLMNEMS-UHFFFAOYSA-N
XLogP2.48
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 67986973) is 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is Cc1cc(-c2cccc(COc3ccc(B4OC(=O)CN(C)CC(=O)O4)cc3)c2)c(C)nc1OCCCS(C)(=O)=O.
What is the InChIKey of 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is IDJKIZKCLMNEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN2O8S/c1-20-15-26(21(2)31-29(20)37-13-6-14-41(4,35)36)23-8-5-7-22(16-23)19-38-25-11-9-24(10-12-25)30-39-27(33)17-32(3)18-28(34)40-30/h5,7-12,15-16H,6,13-14,17-19H2,1-4H3.
What are the key properties of 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 580.47 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2,5-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 67986973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).