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

C30H34BNO8S — CID 67986972

IUPAC2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]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)cc1OCCCS(C)(=O)=O
InChIInChI=1S/C30H34BNO8S/c1-21-16-28(37-13-6-14-41(4,35)36)22(2)15-27(21)24-8-5-7-23(17-24)20-38-26-11-9-25(10-12-26)31-39-29(33)18-32(3)19-30(34)40-31/h5,7-12,15-17H,6,13-14,18-20H2,1-4H3
InChIKeyNZVSVMUHSHRDEM-UHFFFAOYSA-N
MW579.48 g/mol
LogP3.09
Rot. Bonds10

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

2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 67986972) has the molecular formula C30H34BNO8S and a molecular weight of 579.48 g/mol. Its IUPAC name is 2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID67986972
Molecular FormulaC30H34BNO8S
Molecular Weight579.48 g/mol
Exact Mass579.21
IUPAC Name2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]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)cc1OCCCS(C)(=O)=O
InChIInChI=1S/C30H34BNO8S/c1-21-16-28(37-13-6-14-41(4,35)36)22(2)15-27(21)24-8-5-7-23(17-24)20-38-26-11-9-25(10-12-26)31-39-29(33)18-32(3)19-30(34)40-31/h5,7-12,15-17H,6,13-14,18-20H2,1-4H3
InChIKeyNZVSVMUHSHRDEM-UHFFFAOYSA-N
XLogP3.09
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 67986972) is 2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]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-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]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)cc1OCCCS(C)(=O)=O.
What is the InChIKey of 2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is NZVSVMUHSHRDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BNO8S/c1-21-16-28(37-13-6-14-41(4,35)36)22(2)15-27(21)24-8-5-7-23(17-24)20-38-26-11-9-25(10-12-26)31-39-29(33)18-32(3)19-30(34)40-31/h5,7-12,15-17H,6,13-14,18-20H2,1-4H3.
What are the key properties of 2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 579.48 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 67986972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).