2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H26BClO4 — CID 167381067

IUPAC2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(Cl)c([C@H]2C[C@H]2C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H26BClO4/c1-11-7-13(11)16-14(8-12(9-15(16)20)22-10-21-6)19-23-17(2,3)18(4,5)24-19/h8-9,11,13H,7,10H2,1-6H3/t11-,13+/m1/s1
InChIKeyUFFZDILRUIYYPK-YPMHNXCESA-N
MW352.67 g/mol
LogP3.75
Rot. Bonds5

About 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167381067) has the molecular formula C18H26BClO4 and a molecular weight of 352.67 g/mol. Its IUPAC name is 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167381067
Molecular FormulaC18H26BClO4
Molecular Weight352.67 g/mol
Exact Mass352.16
IUPAC Name2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(Cl)c([C@H]2C[C@H]2C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H26BClO4/c1-11-7-13(11)16-14(8-12(9-15(16)20)22-10-21-6)19-23-17(2,3)18(4,5)24-19/h8-9,11,13H,7,10H2,1-6H3/t11-,13+/m1/s1
InChIKeyUFFZDILRUIYYPK-YPMHNXCESA-N
XLogP3.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.67
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane
CID 175991597
2-[7-(methoxymethoxy)benzo[g][1]benzofuran-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171477299
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
2,5-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755157
1-chloro-2-cyclopropyl-5-methoxy-3-(methoxymethoxy)benzene
CID 171478944
3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane
CID 177327511
ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
CID 171613204
CID 136702031
CID 136702031
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171835560
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53216799

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167381067) is 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCOc1cc(Cl)c([C@H]2C[C@H]2C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UFFZDILRUIYYPK-YPMHNXCESA-N. The full InChI is InChI=1S/C18H26BClO4/c1-11-7-13(11)16-14(8-12(9-15(16)20)22-10-21-6)19-23-17(2,3)18(4,5)24-19/h8-9,11,13H,7,10H2,1-6H3/t11-,13+/m1/s1.
What are the key properties of 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 352.67 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167381067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).