(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol

C21H25BClNO4 — CID 157078869

IUPAC(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol
SMILESCC[C@]1(c2ccccn2)Oc2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2[C@@H]1O
InChIInChI=1S/C21H25BClNO4/c1-6-21(15-9-7-8-12-24-15)18(25)16-14(26-21)11-10-13(23)17(16)22-27-19(2,3)20(4,5)28-22/h7-12,18,25H,6H2,1-5H3/t18-,21+/m0/s1
InChIKeyOBEQAKIJVLZXIA-GHTZIAJQSA-N
MW401.70 g/mol
LogP3.77
Rot. Bonds3

About (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol

(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol (PubChem CID 157078869) has the molecular formula C21H25BClNO4 and a molecular weight of 401.70 g/mol. Its IUPAC name is (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol
PubChem CID157078869
Molecular FormulaC21H25BClNO4
Molecular Weight401.70 g/mol
Exact Mass401.16
IUPAC Name(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol
SMILESCC[C@]1(c2ccccn2)Oc2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2[C@@H]1O
InChIInChI=1S/C21H25BClNO4/c1-6-21(15-9-7-8-12-24-15)18(25)16-14(26-21)11-10-13(23)17(16)22-27-19(2,3)20(4,5)28-22/h7-12,18,25H,6H2,1-5H3/t18-,21+/m0/s1
InChIKeyOBEQAKIJVLZXIA-GHTZIAJQSA-N
XLogP3.77
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol?
The IUPAC name of (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol (CID 157078869) is (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol.
What is the SMILES notation for (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol?
The canonical SMILES for (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol is CC[C@]1(c2ccccn2)Oc2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2[C@@H]1O.
What is the InChIKey of (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol?
The InChIKey is OBEQAKIJVLZXIA-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H25BClNO4/c1-6-21(15-9-7-8-12-24-15)18(25)16-14(26-21)11-10-13(23)17(16)22-27-19(2,3)20(4,5)28-22/h7-12,18,25H,6H2,1-5H3/t18-,21+/m0/s1.
What are the key properties of (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol?
(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol has a molecular weight of 401.70 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol is sourced from PubChem (CID 157078869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).