ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate

C22H27BF2O4 — CID 171613464

IUPACethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
SMILESCCOC(=O)C(F)CCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H27BF2O4/c1-6-27-20(26)18(25)13-11-15-17(24)12-10-14-8-7-9-16(19(14)15)23-28-21(2,3)22(4,5)29-23/h7-10,12,18H,6,11,13H2,1-5H3
InChIKeyXMDHKCNAFLVMSE-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.11
Rot. Bonds6

About ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate

ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate (PubChem CID 171613464) has the molecular formula C22H27BF2O4 and a molecular weight of 404.26 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
PubChem CID171613464
Molecular FormulaC22H27BF2O4
Molecular Weight404.26 g/mol
Exact Mass404.20
IUPAC Nameethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
SMILESCCOC(=O)C(F)CCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H27BF2O4/c1-6-27-20(26)18(25)13-11-15-17(24)12-10-14-8-7-9-16(19(14)15)23-28-21(2,3)22(4,5)29-23/h7-10,12,18H,6,11,13H2,1-5H3
InChIKeyXMDHKCNAFLVMSE-UHFFFAOYSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
The IUPAC name of ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate (CID 171613464) is ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate.
What is the SMILES notation for ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
The canonical SMILES for ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate is CCOC(=O)C(F)CCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
The InChIKey is XMDHKCNAFLVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BF2O4/c1-6-27-20(26)18(25)13-11-15-17(24)12-10-14-8-7-9-16(19(14)15)23-28-21(2,3)22(4,5)29-23/h7-10,12,18H,6,11,13H2,1-5H3.
What are the key properties of ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate has a molecular weight of 404.26 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate is sourced from PubChem (CID 171613464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).