2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

C22H32BNO7 — CID 170810138

IUPAC2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCOc1cccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c1C(=O)O
InChIInChI=1S/C22H32BNO7/c1-20(2,3)29-19(27)24-13-15(23-30-21(4,5)22(6,7)31-23)12-14-10-9-11-16(28-8)17(14)18(25)26/h9-12H,13H2,1-8H3,(H,24,27)(H,25,26)
InChIKeyIKWGNLZTEKJNLL-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.93
Rot. Bonds6

About 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170810138) has the molecular formula C22H32BNO7 and a molecular weight of 433.31 g/mol. Its IUPAC name is 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
PubChem CID170810138
Molecular FormulaC22H32BNO7
Molecular Weight433.31 g/mol
Exact Mass433.23
IUPAC Name2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCOc1cccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c1C(=O)O
InChIInChI=1S/C22H32BNO7/c1-20(2,3)29-19(27)24-13-15(23-30-21(4,5)22(6,7)31-23)12-14-10-9-11-16(28-8)17(14)18(25)26/h9-12H,13H2,1-8H3,(H,24,27)(H,25,26)
InChIKeyIKWGNLZTEKJNLL-UHFFFAOYSA-N
XLogP3.93
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-formyl-2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810357
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809329
tert-butyl N-[3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809134
2,6-difluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810101
tert-butyl N-[3-(3-amino-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809380
tert-butyl N-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810337
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
tert-butyl N-[3-[2-(methylaminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809623
tert-butyl N-[3-(1H-indol-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809745
tert-butyl N-[3-(2-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810294
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810087

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170810138) is 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is COc1cccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c1C(=O)O.
What is the InChIKey of 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is IKWGNLZTEKJNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO7/c1-20(2,3)29-19(27)24-13-15(23-30-21(4,5)22(6,7)31-23)12-14-10-9-11-16(28-8)17(14)18(25)26/h9-12H,13H2,1-8H3,(H,24,27)(H,25,26).
What are the key properties of 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 433.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170810138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).