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

C16H22BClO4 — CID 129010524

IUPACethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C16H22BClO4/c1-6-20-14(19)10-11-7-8-12(13(18)9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3
InChIKeyFJTRXEWDGWGDQR-UHFFFAOYSA-N
MW324.61 g/mol
LogP2.74
Rot. Bonds4

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

ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 129010524) has the molecular formula C16H22BClO4 and a molecular weight of 324.61 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID129010524
Molecular FormulaC16H22BClO4
Molecular Weight324.61 g/mol
Exact Mass324.13
IUPAC Nameethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C16H22BClO4/c1-6-20-14(19)10-11-7-8-12(13(18)9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3
InChIKeyFJTRXEWDGWGDQR-UHFFFAOYSA-N
XLogP2.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.61
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 59627654
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412
ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 171613351
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate
CID 89159438
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 169110043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 129010524) is ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is FJTRXEWDGWGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BClO4/c1-6-20-14(19)10-11-7-8-12(13(18)9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 324.61 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 129010524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).