2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

C15H19BCl2O4 — CID 170801396

IUPAC2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCC1(C)OB(C(=Cc2cc(Cl)c(O)cc2Cl)CO)OC1(C)C
InChIInChI=1S/C15H19BCl2O4/c1-14(2)15(3,4)22-16(21-14)10(8-19)5-9-6-12(18)13(20)7-11(9)17/h5-7,19-20H,8H2,1-4H3
InChIKeyZJKFFWZHRNIYDO-UHFFFAOYSA-N
MW345.03 g/mol
LogP3.71
Rot. Bonds3

About 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (PubChem CID 170801396) has the molecular formula C15H19BCl2O4 and a molecular weight of 345.03 g/mol. Its IUPAC name is 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.

Molecular Properties

Compound Name2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
PubChem CID170801396
Molecular FormulaC15H19BCl2O4
Molecular Weight345.03 g/mol
Exact Mass344.08
IUPAC Name2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCC1(C)OB(C(=Cc2cc(Cl)c(O)cc2Cl)CO)OC1(C)C
InChIInChI=1S/C15H19BCl2O4/c1-14(2)15(3,4)22-16(21-14)10(8-19)5-9-6-12(18)13(20)7-11(9)17/h5-7,19-20H,8H2,1-4H3
InChIKeyZJKFFWZHRNIYDO-UHFFFAOYSA-N
XLogP3.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.03
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343
2-chloro-4-fluoro-6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801393
4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801342
5-bromo-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802379
3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801511
3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801410
4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802663
3-(6-chloro-1,3-benzodioxol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803246
2-hydroxy-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801306
3-(2-fluoro-5-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802386
3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802324

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The IUPAC name of 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (CID 170801396) is 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.
What is the SMILES notation for 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The canonical SMILES for 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is CC1(C)OB(C(=Cc2cc(Cl)c(O)cc2Cl)CO)OC1(C)C.
What is the InChIKey of 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The InChIKey is ZJKFFWZHRNIYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BCl2O4/c1-14(2)15(3,4)22-16(21-14)10(8-19)5-9-6-12(18)13(20)7-11(9)17/h5-7,19-20H,8H2,1-4H3.
What are the key properties of 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol has a molecular weight of 345.03 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is sourced from PubChem (CID 170801396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).