N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C24H24BNO5 — CID 155535646

IUPACN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCOc1cc(OC)cc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C24H24BNO5/c1-29-21-12-19(13-22(14-21)30-2)17-6-4-8-20(11-17)26-23(27)10-9-16-5-3-7-18-15-31-25(28)24(16)18/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,26,27)
InChIKeySXBHEJIEZXLEMS-UHFFFAOYSA-N
MW417.27 g/mol
LogP3.16
Rot. Bonds7

About N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155535646) 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-7-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155535646
Molecular FormulaC24H24BNO5
Molecular Weight417.27 g/mol
Exact Mass417.17
IUPAC NameN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCOc1cc(OC)cc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C24H24BNO5/c1-29-21-12-19(13-22(14-21)30-2)17-6-4-8-20(11-17)26-23(27)10-9-16-5-3-7-18-15-31-25(28)24(16)18/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,26,27)
InChIKeySXBHEJIEZXLEMS-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-7-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

Related Compounds

CID 67354670
CID 67354670
CID 155517339
CID 155517339
CID 155534278
CID 155534278
CID 101898798
CID 101898798
CID 155511018
CID 155511018
CID 155550758
CID 155550758
CID 155559641
CID 155559641
CID 156017722
CID 156017722
CID 2683319
CID 2683319
CID 155512896
CID 155512896
CID 168285822
CID 168285822
CID 155512109
CID 155512109

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155535646) is N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is COc1cc(OC)cc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1.
What is the InChIKey of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is SXBHEJIEZXLEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BNO5/c1-29-21-12-19(13-22(14-21)30-2)17-6-4-8-20(11-17)26-23(27)10-9-16-5-3-7-18-15-31-25(28)24(16)18/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-7-yl)propanamide?
N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-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-7-yl)propanamide is sourced from PubChem (CID 155535646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).