[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate

C21H26BClO4 — CID 170560636

IUPAC[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)c2c(Cl)cccc2c1
InChIInChI=1S/C21H26BClO4/c1-19(2,3)18(24)25-14-11-13-9-8-10-16(23)17(13)15(12-14)22-26-20(4,5)21(6,7)27-22/h8-12H,1-7H3
InChIKeyYTZMTSWFYUATIQ-UHFFFAOYSA-N
MW388.70 g/mol
LogP4.74
Rot. Bonds2

About [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate

[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 170560636) has the molecular formula C21H26BClO4 and a molecular weight of 388.70 g/mol. Its IUPAC name is [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID170560636
Molecular FormulaC21H26BClO4
Molecular Weight388.70 g/mol
Exact Mass388.16
IUPAC Name[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)c2c(Cl)cccc2c1
InChIInChI=1S/C21H26BClO4/c1-19(2,3)18(24)25-14-11-13-9-8-10-16(23)17(13)15(12-14)22-26-20(4,5)21(6,7)27-22/h8-12H,1-7H3
InChIKeyYTZMTSWFYUATIQ-UHFFFAOYSA-N
XLogP4.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.70
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl] carbamate
CID 174214021
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane
CID 163359570
(2,4-dichloronaphthalen-1-yl) 2,2-dimethylpropanoate
CID 91734569
2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
CID 66909894
(5-chloro-4-propan-2-ylnaphthalen-2-yl) N,N-dimethylcarbamate
CID 167225078
2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171453744
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70976041
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 163774962

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate (CID 170560636) is [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)c2c(Cl)cccc2c1.
What is the InChIKey of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is YTZMTSWFYUATIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BClO4/c1-19(2,3)18(24)25-14-11-13-9-8-10-16(23)17(13)15(12-14)22-26-20(4,5)21(6,7)27-22/h8-12H,1-7H3.
What are the key properties of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 388.70 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170560636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).