4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide

C53H94BNO5 — CID 20598399

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide
SMILESCCCCCCCCCCCCCCCCCCC(=O)CCC(NC(=O)c1ccc(B2OCC(C)(C)CO2)cc1)C(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H94BNO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(56)43-44-50(55-52(58)47-39-41-48(42-40-47)54-59-45-53(3,4)46-60-54)51(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-42,50H,5-38,43-46H2,1-4H3,(H,55,58)
InChIKeyFNBKVGBZOYYPPB-UHFFFAOYSA-N
MW836.15 g/mol
LogP14.77
Rot. Bonds41

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide (PubChem CID 20598399) has the molecular formula C53H94BNO5 and a molecular weight of 836.15 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide
PubChem CID20598399
Molecular FormulaC53H94BNO5
Molecular Weight836.15 g/mol
Exact Mass835.72
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide
SMILESCCCCCCCCCCCCCCCCCCC(=O)CCC(NC(=O)c1ccc(B2OCC(C)(C)CO2)cc1)C(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H94BNO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(56)43-44-50(55-52(58)47-39-41-48(42-40-47)54-59-45-53(3,4)46-60-54)51(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-42,50H,5-38,43-46H2,1-4H3,(H,55,58)
InChIKeyFNBKVGBZOYYPPB-UHFFFAOYSA-N
XLogP14.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.15
LogP ≤ 514.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
CID 25258886
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
CID 135072391
N-[(5S)-1-bromo-6-oxononan-5-yl]benzamide
CID 162417578
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CID 174640324
N-octan-2-yl-4-sulfanylbenzamide
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(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid
CID 139811762
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
N-(1-amino-1-oxooctan-2-yl)-4-tert-butylbenzamide
CID 70883939
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
4-bromo-N-heptan-2-ylbenzamide
CID 3735409
4-(bromomethyl)-N-octan-2-ylbenzamide
CID 102851160
1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
CID 86698592

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide (CID 20598399) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide is CCCCCCCCCCCCCCCCCCC(=O)CCC(NC(=O)c1ccc(B2OCC(C)(C)CO2)cc1)C(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide?
The InChIKey is FNBKVGBZOYYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94BNO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(56)43-44-50(55-52(58)47-39-41-48(42-40-47)54-59-45-53(3,4)46-60-54)51(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-42,50H,5-38,43-46H2,1-4H3,(H,55,58).
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide has a molecular weight of 836.15 g/mol, XLogP of 14.77, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(19,23-dioxohentetracontan-20-yl)benzamide is sourced from PubChem (CID 20598399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).