2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide

C17H23BClNO4 — CID 170802041

IUPAC2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
SMILESCC1(C)OB(C(=Cc2ccc(NC(=O)CCl)cc2)CO)OC1(C)C
InChIInChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)13(11-21)9-12-5-7-14(8-6-12)20-15(22)10-19/h5-9,21H,10-11H2,1-4H3,(H,20,22)
InChIKeyDUVWZFFHBXIZDY-UHFFFAOYSA-N
MW351.64 g/mol
LogP2.87
Rot. Bonds5

About 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide

2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide (PubChem CID 170802041) has the molecular formula C17H23BClNO4 and a molecular weight of 351.64 g/mol. Its IUPAC name is 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
PubChem CID170802041
Molecular FormulaC17H23BClNO4
Molecular Weight351.64 g/mol
Exact Mass351.14
IUPAC Name2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
SMILESCC1(C)OB(C(=Cc2ccc(NC(=O)CCl)cc2)CO)OC1(C)C
InChIInChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)13(11-21)9-12-5-7-14(8-6-12)20-15(22)10-19/h5-9,21H,10-11H2,1-4H3,(H,20,22)
InChIKeyDUVWZFFHBXIZDY-UHFFFAOYSA-N
XLogP2.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-[(2-chloroacetyl)amino]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810186
4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170801808
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801280
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449
2-chloro-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170803376
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170801788
3-[4-(methylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802811
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide (CID 170802041) is 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide is CC1(C)OB(C(=Cc2ccc(NC(=O)CCl)cc2)CO)OC1(C)C.
What is the InChIKey of 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide?
The InChIKey is DUVWZFFHBXIZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)13(11-21)9-12-5-7-14(8-6-12)20-15(22)10-19/h5-9,21H,10-11H2,1-4H3,(H,20,22).
What are the key properties of 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide?
2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide has a molecular weight of 351.64 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 170802041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).