methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

C24H28BFO4 — CID 71265877

IUPACmethyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(B4OC(C)(C)C(C)(C)O4)cc3C)cc2)CC1
InChIInChI=1S/C24H28BFO4/c1-15-13-19(25-29-22(2,3)23(4,5)30-25)20(26)14-18(15)16-7-9-17(10-8-16)24(11-12-24)21(27)28-6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyNZQWTKLXHXBNAJ-UHFFFAOYSA-N
MW410.29 g/mol
LogP4.30
Rot. Bonds4

About methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265877) has the molecular formula C24H28BFO4 and a molecular weight of 410.29 g/mol. Its IUPAC name is methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71265877
Molecular FormulaC24H28BFO4
Molecular Weight410.29 g/mol
Exact Mass410.21
IUPAC Namemethyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(B4OC(C)(C)C(C)(C)O4)cc3C)cc2)CC1
InChIInChI=1S/C24H28BFO4/c1-15-13-19(25-29-22(2,3)23(4,5)30-25)20(26)14-18(15)16-7-9-17(10-8-16)24(11-12-24)21(27)28-6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyNZQWTKLXHXBNAJ-UHFFFAOYSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 71265877) is methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cc(F)c(B4OC(C)(C)C(C)(C)O4)cc3C)cc2)CC1.
What is the InChIKey of methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is NZQWTKLXHXBNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BFO4/c1-15-13-19(25-29-22(2,3)23(4,5)30-25)20(26)14-18(15)16-7-9-17(10-8-16)24(11-12-24)21(27)28-6/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 410.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).