3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol

C20H23BCl2O4 — CID 169189132

IUPAC3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol
SMILESCOc1ccc(Cc2c(Cl)cc(O)cc2Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H23BCl2O4/c1-19(2)20(3,4)27-21(26-19)15-9-12(6-7-18(15)25-5)8-14-16(22)10-13(24)11-17(14)23/h6-7,9-11,24H,8H2,1-5H3
InChIKeyXVAKWIKORNCLNT-UHFFFAOYSA-N
MW409.12 g/mol
LogP4.60
Rot. Bonds4

About 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol

3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol (PubChem CID 169189132) has the molecular formula C20H23BCl2O4 and a molecular weight of 409.12 g/mol. Its IUPAC name is 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol
PubChem CID169189132
Molecular FormulaC20H23BCl2O4
Molecular Weight409.12 g/mol
Exact Mass408.11
IUPAC Name3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol
SMILESCOc1ccc(Cc2c(Cl)cc(O)cc2Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H23BCl2O4/c1-19(2)20(3,4)27-21(26-19)15-9-12(6-7-18(15)25-5)8-14-16(22)10-13(24)11-17(14)23/h6-7,9-11,24H,8H2,1-5H3
InChIKeyXVAKWIKORNCLNT-UHFFFAOYSA-N
XLogP4.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol?
The IUPAC name of 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol (CID 169189132) is 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol.
What is the SMILES notation for 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol?
The canonical SMILES for 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol is COc1ccc(Cc2c(Cl)cc(O)cc2Cl)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol?
The InChIKey is XVAKWIKORNCLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BCl2O4/c1-19(2)20(3,4)27-21(26-19)15-9-12(6-7-18(15)25-5)8-14-16(22)10-13(24)11-17(14)23/h6-7,9-11,24H,8H2,1-5H3.
What are the key properties of 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol?
3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol has a molecular weight of 409.12 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol is sourced from PubChem (CID 169189132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).