(4-methoxycarbonyl-3-propoxyphenyl)boronic acid

C11H15BO5 — CID 130058692

IUPAC(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
SMILESCCCOc1cc(B(O)O)ccc1C(=O)OC
InChIInChI=1S/C11H15BO5/c1-3-6-17-10-7-8(12(14)15)4-5-9(10)11(13)16-2/h4-5,7,14-15H,3,6H2,1-2H3
InChIKeyOVFIYDUPXZYYKD-UHFFFAOYSA-N
MW238.05 g/mol
LogP-0.06
Rot. Bonds5

About (4-methoxycarbonyl-3-propoxyphenyl)boronic acid

(4-methoxycarbonyl-3-propoxyphenyl)boronic acid (PubChem CID 130058692) has the molecular formula C11H15BO5 and a molecular weight of 238.05 g/mol. Its IUPAC name is (4-methoxycarbonyl-3-propoxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
PubChem CID130058692
Molecular FormulaC11H15BO5
Molecular Weight238.05 g/mol
Exact Mass238.10
IUPAC Name(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
SMILESCCCOc1cc(B(O)O)ccc1C(=O)OC
InChIInChI=1S/C11H15BO5/c1-3-6-17-10-7-8(12(14)15)4-5-9(10)11(13)16-2/h4-5,7,14-15H,3,6H2,1-2H3
InChIKeyOVFIYDUPXZYYKD-UHFFFAOYSA-N
XLogP-0.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
(3-cyclohexyloxy-4-methoxycarbonylphenyl)boronic acid
CID 24822808
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
CID 10784483
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
(4-butoxycarbonyl-3-fluorophenyl)boronic acid
CID 156777150

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-3-propoxyphenyl)boronic acid?
The IUPAC name of (4-methoxycarbonyl-3-propoxyphenyl)boronic acid (CID 130058692) is (4-methoxycarbonyl-3-propoxyphenyl)boronic acid.
What is the SMILES notation for (4-methoxycarbonyl-3-propoxyphenyl)boronic acid?
The canonical SMILES for (4-methoxycarbonyl-3-propoxyphenyl)boronic acid is CCCOc1cc(B(O)O)ccc1C(=O)OC.
What is the InChIKey of (4-methoxycarbonyl-3-propoxyphenyl)boronic acid?
The InChIKey is OVFIYDUPXZYYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO5/c1-3-6-17-10-7-8(12(14)15)4-5-9(10)11(13)16-2/h4-5,7,14-15H,3,6H2,1-2H3.
What are the key properties of (4-methoxycarbonyl-3-propoxyphenyl)boronic acid?
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid has a molecular weight of 238.05 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-3-propoxyphenyl)boronic acid is sourced from PubChem (CID 130058692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).