tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate

C28H37BClNO6 — CID 175920613

IUPACtert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate
SMILESCCC(Oc1ccccc1N(C)C(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37BClNO6/c1-10-22(25(33)35-26(2,3)4)34-23-14-12-11-13-21(23)31(9)24(32)18-15-16-20(30)19(17-18)29-36-27(5,6)28(7,8)37-29/h11-17,22H,10H2,1-9H3
InChIKeyIGEYFXSYBYASEO-UHFFFAOYSA-N
MW529.87 g/mol
LogP5.41
Rot. Bonds7

About tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate

tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate (PubChem CID 175920613) has the molecular formula C28H37BClNO6 and a molecular weight of 529.87 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate
PubChem CID175920613
Molecular FormulaC28H37BClNO6
Molecular Weight529.87 g/mol
Exact Mass529.24
IUPAC Nametert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate
SMILESCCC(Oc1ccccc1N(C)C(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37BClNO6/c1-10-22(25(33)35-26(2,3)4)34-23-14-12-11-13-21(23)31(9)24(32)18-15-16-20(30)19(17-18)29-36-27(5,6)28(7,8)37-29/h11-17,22H,10H2,1-9H3
InChIKeyIGEYFXSYBYASEO-UHFFFAOYSA-N
XLogP5.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.87
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate?
The IUPAC name of tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate (CID 175920613) is tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate.
What is the SMILES notation for tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate?
The canonical SMILES for tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate is CCC(Oc1ccccc1N(C)C(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate?
The InChIKey is IGEYFXSYBYASEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BClNO6/c1-10-22(25(33)35-26(2,3)4)34-23-14-12-11-13-21(23)31(9)24(32)18-15-16-20(30)19(17-18)29-36-27(5,6)28(7,8)37-29/h11-17,22H,10H2,1-9H3.
What are the key properties of tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate?
tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate has a molecular weight of 529.87 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]phenoxy]butanoate is sourced from PubChem (CID 175920613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).