ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C31H35BCl2FNO6 — CID 166136515

IUPACethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1CCOCc1cc(COc2cccc(Cl)n2)ccc1Cl
InChIInChI=1S/C31H35BCl2FNO6/c1-6-39-29(37)17-22-16-26(35)24(32-41-30(2,3)31(4,5)42-32)15-21(22)12-13-38-19-23-14-20(10-11-25(23)33)18-40-28-9-7-8-27(34)36-28/h7-11,14-16H,6,12-13,17-19H2,1-5H3
InChIKeyFVPNEKBIAXBZKD-UHFFFAOYSA-N
MW618.34 g/mol
LogP6.27
Rot. Bonds12

About ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 166136515) has the molecular formula C31H35BCl2FNO6 and a molecular weight of 618.34 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID166136515
Molecular FormulaC31H35BCl2FNO6
Molecular Weight618.34 g/mol
Exact Mass617.19
IUPAC Nameethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1CCOCc1cc(COc2cccc(Cl)n2)ccc1Cl
InChIInChI=1S/C31H35BCl2FNO6/c1-6-39-29(37)17-22-16-26(35)24(32-41-30(2,3)31(4,5)42-32)15-21(22)12-13-38-19-23-14-20(10-11-25(23)33)18-40-28-9-7-8-27(34)36-28/h7-11,14-16H,6,12-13,17-19H2,1-5H3
InChIKeyFVPNEKBIAXBZKD-UHFFFAOYSA-N
XLogP6.27
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.34
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 166136515) is ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CCOC(=O)Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1CCOCc1cc(COc2cccc(Cl)n2)ccc1Cl.
What is the InChIKey of ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is FVPNEKBIAXBZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BCl2FNO6/c1-6-39-29(37)17-22-16-26(35)24(32-41-30(2,3)31(4,5)42-32)15-21(22)12-13-38-19-23-14-20(10-11-25(23)33)18-40-28-9-7-8-27(34)36-28/h7-11,14-16H,6,12-13,17-19H2,1-5H3.
What are the key properties of ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 618.34 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 166136515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).