ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate

C19H28BClO4 — CID 171613351

IUPACethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H28BClO4/c1-6-23-17(22)13-8-7-10-14-15(11-9-12-16(14)21)20-24-18(2,3)19(4,5)25-20/h9,11-12H,6-8,10,13H2,1-5H3
InChIKeyRXGUXZGKWBPDOW-UHFFFAOYSA-N
MW366.69 g/mol
LogP3.92
Rot. Bonds7

About ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate

ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate (PubChem CID 171613351) has the molecular formula C19H28BClO4 and a molecular weight of 366.69 g/mol. Its IUPAC name is ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
PubChem CID171613351
Molecular FormulaC19H28BClO4
Molecular Weight366.69 g/mol
Exact Mass366.18
IUPAC Nameethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H28BClO4/c1-6-23-17(22)13-8-7-10-14-15(11-9-12-16(14)21)20-24-18(2,3)19(4,5)25-20/h9,11-12H,6-8,10,13H2,1-5H3
InChIKeyRXGUXZGKWBPDOW-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
ethyl 4-[4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]butanoate
CID 58494167
ethyl 3-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]propanoate
CID 58494011
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate
CID 153048812
ethyl 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidin-1-yl]acetate
CID 58494165
4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 123952766
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
CID 57361022
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
CID 171591073

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate (CID 171613351) is ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate is CCOC(=O)CCCCc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The InChIKey is RXGUXZGKWBPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BClO4/c1-6-23-17(22)13-8-7-10-14-15(11-9-12-16(14)21)20-24-18(2,3)19(4,5)25-20/h9,11-12H,6-8,10,13H2,1-5H3.
What are the key properties of ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate has a molecular weight of 366.69 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate is sourced from PubChem (CID 171613351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).