N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide

C24H24BNO5 — CID 155512896

IUPACN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
SMILESCOc1cc(OC)cc(-c2cccc(NC(=O)CCc3ccc4c(c3)B(O)OC4)c2)c1
InChIInChI=1S/C24H24BNO5/c1-29-21-12-19(13-22(14-21)30-2)17-4-3-5-20(11-17)26-24(27)9-7-16-6-8-18-15-31-25(28)23(18)10-16/h3-6,8,10-14,28H,7,9,15H2,1-2H3,(H,26,27)
InChIKeyNCAWBKZNLOQMNH-UHFFFAOYSA-N
MW417.27 g/mol
LogP3.16
Rot. Bonds7

About N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide

N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide (PubChem CID 155512896) 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-6-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
PubChem CID155512896
Molecular FormulaC24H24BNO5
Molecular Weight417.27 g/mol
Exact Mass417.17
IUPAC NameN-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
SMILESCOc1cc(OC)cc(-c2cccc(NC(=O)CCc3ccc4c(c3)B(O)OC4)c2)c1
InChIInChI=1S/C24H24BNO5/c1-29-21-12-19(13-22(14-21)30-2)17-4-3-5-20(11-17)26-24(27)9-7-16-6-8-18-15-31-25(28)23(18)10-16/h3-6,8,10-14,28H,7,9,15H2,1-2H3,(H,26,27)
InChIKeyNCAWBKZNLOQMNH-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The IUPAC name of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide (CID 155512896) is N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide.
What is the SMILES notation for N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The canonical SMILES for N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide is COc1cc(OC)cc(-c2cccc(NC(=O)CCc3ccc4c(c3)B(O)OC4)c2)c1.
What is the InChIKey of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The InChIKey is NCAWBKZNLOQMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BNO5/c1-29-21-12-19(13-22(14-21)30-2)17-4-3-5-20(11-17)26-24(27)9-7-16-6-8-18-15-31-25(28)23(18)10-16/h3-6,8,10-14,28H,7,9,15H2,1-2H3,(H,26,27).
What are the key properties of N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-6-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-6-yl)propanamide is sourced from PubChem (CID 155512896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).