[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

C18H21BClFN2O4 — CID 140803305

IUPAC[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc(C(O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2Cl)nn1
InChIInChI=1S/C18H21BClFN2O4/c1-17(2)18(3,4)27-19(26-17)11-8-10(12(20)9-13(11)21)16(24)14-6-7-15(25-5)23-22-14/h6-9,16,24H,1-5H3
InChIKeyBWAMVAXGPOWRHO-UHFFFAOYSA-N
MW394.64 g/mol
LogP2.66
Rot. Bonds4

About [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol (PubChem CID 140803305) has the molecular formula C18H21BClFN2O4 and a molecular weight of 394.64 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
PubChem CID140803305
Molecular FormulaC18H21BClFN2O4
Molecular Weight394.64 g/mol
Exact Mass394.13
IUPAC Name[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc(C(O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2Cl)nn1
InChIInChI=1S/C18H21BClFN2O4/c1-17(2)18(3,4)27-19(26-17)11-8-10(12(20)9-13(11)21)16(24)14-6-7-15(25-5)23-22-14/h6-9,16,24H,1-5H3
InChIKeyBWAMVAXGPOWRHO-UHFFFAOYSA-N
XLogP2.66
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 52.66
H-Bond Donors ≤ 51
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 [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
The IUPAC name of [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol (CID 140803305) is [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol.
What is the SMILES notation for [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
The canonical SMILES for [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol is COc1ccc(C(O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2Cl)nn1.
What is the InChIKey of [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
The InChIKey is BWAMVAXGPOWRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BClFN2O4/c1-17(2)18(3,4)27-19(26-17)11-8-10(12(20)9-13(11)21)16(24)14-6-7-15(25-5)23-22-14/h6-9,16,24H,1-5H3.
What are the key properties of [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol has a molecular weight of 394.64 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol is sourced from PubChem (CID 140803305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).