(4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

C30H33BFNO7 — CID 123322075

About (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

(4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123322075) has the molecular formula C30H33BFNO7 and a molecular weight of 549.40 g/mol. Its IUPAC name is (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

• Compound Name: (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
• PubChem CID: 123322075
• Molecular Formula: C30H33BFNO7
• Molecular Weight: 549.40 g/mol
• Exact Mass: 549.23
• IUPAC Name: (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
• SMILES: CCOCCOc1cc(C)c(-c2cccc(COc3ccc(B4O/C(O)=C\N(C)/C=C(/O)O4)cc3)c2)c(C)c1F
• InChI: InChI=1S/C30H33BFNO7/c1-5-36-13-14-37-26-15-20(2)29(21(3)30(26)32)23-8-6-7-22(16-23)19-38-25-11-9-24(10-12-25)31-39-27(34)17-33(4)18-28(35)40-31/h6-12,15-18,34-35H,5,13-14,19H2,1-4H3/b27-17-,28-18-
• InChIKey: GTUNWMUKFQRUMU-HJTNQMAYSA-N
• XLogP: 5.49
• TPSA: 89.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The IUPAC name of (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (CID 123322075) is (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

What is the SMILES notation for (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The canonical SMILES for (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is CCOCCOc1cc(C)c(-c2cccc(COc3ccc(B4O/C(O)=C\N(C)/C=C(/O)O4)cc3)c2)c(C)c1F.

What is the InChIKey of (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The InChIKey is GTUNWMUKFQRUMU-HJTNQMAYSA-N. The full InChI is InChI=1S/C30H33BFNO7/c1-5-36-13-14-37-26-15-20(2)29(21(3)30(26)32)23-8-6-7-22(16-23)19-38-25-11-9-24(10-12-25)31-39-27(34)17-33(4)18-28(35)40-31/h6-12,15-18,34-35H,5,13-14,19H2,1-4H3/b27-17-,28-18-.

What are the key properties of (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

(4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 549.40 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123322075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).