N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide

C24H24BNO5 — CID 155512109

IUPACN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide
SMILESCOc1cc(OC)cc(-c2cccc(NC(=O)CCc3cccc4c3COB4O)c2)c1
InChIInChI=1S/C24H24BNO5/c1-29-20-12-18(13-21(14-20)30-2)17-6-3-7-19(11-17)26-24(27)10-9-16-5-4-8-23-22(16)15-31-25(23)28/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,26,27)
InChIKeyUUQVRAUKGPINND-UHFFFAOYSA-N
MW417.27 g/mol
LogP3.16
Rot. Bonds7

About N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide

N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide (PubChem CID 155512109) has the molecular formula C24H24BNO5 and a molecular weight of 417.27 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide
PubChem CID155512109
Molecular FormulaC24H24BNO5
Molecular Weight417.27 g/mol
Exact Mass417.17
IUPAC NameN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide
SMILESCOc1cc(OC)cc(-c2cccc(NC(=O)CCc3cccc4c3COB4O)c2)c1
InChIInChI=1S/C24H24BNO5/c1-29-20-12-18(13-21(14-20)30-2)17-6-3-7-19(11-17)26-24(27)10-9-16-5-4-8-23-22(16)15-31-25(23)28/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,26,27)
InChIKeyUUQVRAUKGPINND-UHFFFAOYSA-N
XLogP3.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide?
The IUPAC name of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide (CID 155512109) is N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide.
What is the SMILES notation for N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide?
The canonical SMILES for N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide is COc1cc(OC)cc(-c2cccc(NC(=O)CCc3cccc4c3COB4O)c2)c1.
What is the InChIKey of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide?
The InChIKey is UUQVRAUKGPINND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BNO5/c1-29-20-12-18(13-21(14-20)30-2)17-6-3-7-19(11-17)26-24(27)10-9-16-5-4-8-23-22(16)15-31-25(23)28/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,26,27).
What are the key properties of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide?
N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide has a molecular weight of 417.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)propanamide is sourced from PubChem (CID 155512109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).