(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid

C15H15BO5 — CID 133061802

IUPAC(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid
SMILESCOc1cc(B(O)O)cc(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C15H15BO5/c1-10-8-11(16(18)19)9-13(20-2)14(10)15(17)21-12-6-4-3-5-7-12/h3-9,18-19H,1-2H3
InChIKeyXOBFRVYWZDEMFX-UHFFFAOYSA-N
MW286.09 g/mol
LogP0.90
Rot. Bonds4

About (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid

(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid (PubChem CID 133061802) has the molecular formula C15H15BO5 and a molecular weight of 286.09 g/mol. Its IUPAC name is (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid
PubChem CID133061802
Molecular FormulaC15H15BO5
Molecular Weight286.09 g/mol
Exact Mass286.10
IUPAC Name(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid
SMILESCOc1cc(B(O)O)cc(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C15H15BO5/c1-10-8-11(16(18)19)9-13(20-2)14(10)15(17)21-12-6-4-3-5-7-12/h3-9,18-19H,1-2H3
InChIKeyXOBFRVYWZDEMFX-UHFFFAOYSA-N
XLogP0.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.09
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4-bromo-2-hydroxy-6-methylbenzoate
CID 58493250
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577
phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(3-acetyloxy-4-methoxyphenyl)boronic acid
CID 119084154
(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate
CID 54297373
phenyl 4-(2-methoxy-4,6-dimethylbenzoyl)piperazine-1-carboxylate
CID 110803586
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255
diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid?
The IUPAC name of (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid (CID 133061802) is (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid?
The canonical SMILES for (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid is COc1cc(B(O)O)cc(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid?
The InChIKey is XOBFRVYWZDEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO5/c1-10-8-11(16(18)19)9-13(20-2)14(10)15(17)21-12-6-4-3-5-7-12/h3-9,18-19H,1-2H3.
What are the key properties of (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid?
(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid has a molecular weight of 286.09 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 133061802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).