[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid

C19H23BO5 — CID 131735878

IUPAC[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid
SMILESCOc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1B(O)O
InChIInChI=1S/C19H23BO5/c1-12-10-14(18(21)25-19(2,3)4)6-8-15(12)13-7-9-17(24-5)16(11-13)20(22)23/h6-11,22-23H,1-5H3
InChIKeyFYOCZDOCUISAOT-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.31
Rot. Bonds4

About [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid

[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid (PubChem CID 131735878) has the molecular formula C19H23BO5 and a molecular weight of 342.20 g/mol. Its IUPAC name is [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid
PubChem CID131735878
Molecular FormulaC19H23BO5
Molecular Weight342.20 g/mol
Exact Mass342.16
IUPAC Name[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid
SMILESCOc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1B(O)O
InChIInChI=1S/C19H23BO5/c1-12-10-14(18(21)25-19(2,3)4)6-8-15(12)13-7-9-17(24-5)16(11-13)20(22)23/h6-11,22-23H,1-5H3
InChIKeyFYOCZDOCUISAOT-UHFFFAOYSA-N
XLogP2.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.31
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

3-borono-4-methoxybenzoic acid
CID 42614541
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
1-[4-(3-chloro-4-methoxyphenyl)-3-methylphenyl]ethanone
CID 24996134
tert-butyl 3-amino-4-(4-hydroxy-3-methylphenyl)benzoate
CID 135741474
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
3-hydroxy-4-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226280
tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
CID 178183642
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
CID 142535512
tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate
CID 178183612

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid (CID 131735878) is [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid is COc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1B(O)O.
What is the InChIKey of [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid?
The InChIKey is FYOCZDOCUISAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BO5/c1-12-10-14(18(21)25-19(2,3)4)6-8-15(12)13-7-9-17(24-5)16(11-13)20(22)23/h6-11,22-23H,1-5H3.
What are the key properties of [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid?
[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid has a molecular weight of 342.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 131735878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).