5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide

C18H25BN2O5 — CID 170808376

IUPAC5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide
SMILESCC(=O)NCC(=Cc1ccc(O)c(C(N)=O)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BN2O5/c1-11(22)21-10-13(19-25-17(2,3)18(4,5)26-19)8-12-6-7-15(23)14(9-12)16(20)24/h6-9,23H,10H2,1-5H3,(H2,20,24)(H,21,22)
InChIKeyUYWXNBVCPHFEFP-UHFFFAOYSA-N
MW360.22 g/mol
LogP1.64
Rot. Bonds5

About 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide

5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide (PubChem CID 170808376) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide
PubChem CID170808376
Molecular FormulaC18H25BN2O5
Molecular Weight360.22 g/mol
Exact Mass360.19
IUPAC Name5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide
SMILESCC(=O)NCC(=Cc1ccc(O)c(C(N)=O)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BN2O5/c1-11(22)21-10-13(19-25-17(2,3)18(4,5)26-19)8-12-6-7-15(23)14(9-12)16(20)24/h6-9,23H,10H2,1-5H3,(H2,20,24)(H,21,22)
InChIKeyUYWXNBVCPHFEFP-UHFFFAOYSA-N
XLogP1.64
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate
CID 170808505
N-[3-(3-tert-butyl-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808485
N-[3-(3-amino-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807697
N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808584
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
N-[3-(3-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807454
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
N-[3-(3-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807578
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
N-[3-(4-hydroxy-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807891
N-[3-(4-formyl-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807894
N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808888

Frequently Asked Questions

What is the IUPAC name of 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide?
The IUPAC name of 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide (CID 170808376) is 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide is CC(=O)NCC(=Cc1ccc(O)c(C(N)=O)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide?
The InChIKey is UYWXNBVCPHFEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O5/c1-11(22)21-10-13(19-25-17(2,3)18(4,5)26-19)8-12-6-7-15(23)14(9-12)16(20)24/h6-9,23H,10H2,1-5H3,(H2,20,24)(H,21,22).
What are the key properties of 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide?
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide has a molecular weight of 360.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide is sourced from PubChem (CID 170808376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).