(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid

C11H16BClO4 — CID 74889354

IUPAC(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
SMILESCCCOc1c(Cl)cc(B(O)O)cc1OCC
InChIInChI=1S/C11H16BClO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h6-7,14-15H,3-5H2,1-2H3
InChIKeyUQYOICHYUSJPML-UHFFFAOYSA-N
MW258.51 g/mol
LogP1.21
Rot. Bonds6

About (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid

(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid (PubChem CID 74889354) has the molecular formula C11H16BClO4 and a molecular weight of 258.51 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
PubChem CID74889354
Molecular FormulaC11H16BClO4
Molecular Weight258.51 g/mol
Exact Mass258.08
IUPAC Name(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
SMILESCCCOc1c(Cl)cc(B(O)O)cc1OCC
InChIInChI=1S/C11H16BClO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h6-7,14-15H,3-5H2,1-2H3
InChIKeyUQYOICHYUSJPML-UHFFFAOYSA-N
XLogP1.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.51
LogP ≤ 51.21
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

1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid
CID 56776635
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
CID 56776645
(3,4-diethoxy-5-fluorophenyl)boronic acid
CID 164894924
5-bromo-1-chloro-2-ethoxy-3-propoxybenzene
CID 125116272
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
4-(3-chloro-5-ethoxy-4-propoxyphenyl)butan-2-amine
CID 83952634
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid
CID 74788623
(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017543
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine
CID 29226721

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid?
The IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid (CID 74889354) is (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid.
What is the SMILES notation for (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid?
The canonical SMILES for (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid is CCCOc1c(Cl)cc(B(O)O)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid?
The InChIKey is UQYOICHYUSJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h6-7,14-15H,3-5H2,1-2H3.
What are the key properties of (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid?
(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid has a molecular weight of 258.51 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid is sourced from PubChem (CID 74889354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).