3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide

C22H20BNO3 — CID 155540627

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H20BNO3/c25-21(13-12-17-8-4-10-19-15-27-23(26)22(17)19)24-20-11-5-9-18(14-20)16-6-2-1-3-7-16/h1-11,14,26H,12-13,15H2,(H,24,25)
InChIKeyGCZIYDWNVNAYTD-UHFFFAOYSA-N
MW357.22 g/mol
LogP3.14
Rot. Bonds5

About 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide (PubChem CID 155540627) has the molecular formula C22H20BNO3 and a molecular weight of 357.22 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
PubChem CID155540627
Molecular FormulaC22H20BNO3
Molecular Weight357.22 g/mol
Exact Mass357.15
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H20BNO3/c25-21(13-12-17-8-4-10-19-15-27-23(26)22(17)19)24-20-11-5-9-18(14-20)16-6-2-1-3-7-16/h1-11,14,26H,12-13,15H2,(H,24,25)
InChIKeyGCZIYDWNVNAYTD-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2'-(Phenylcarbamoyl)ethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
CID 68260256
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
CID 123363412
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-naphthalen-1-ylpropanamide
CID 148152959
Anticancer agent 245
CID 155518592
N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155510523
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide
CID 155511018
N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155514796
N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155515510
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155519941
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide
CID 155522501
N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155523097
N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155524876

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide (CID 155540627) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide?
The InChIKey is GCZIYDWNVNAYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BNO3/c25-21(13-12-17-8-4-10-19-15-27-23(26)22(17)19)24-20-11-5-9-18(14-20)16-6-2-1-3-7-16/h1-11,14,26H,12-13,15H2,(H,24,25).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide has a molecular weight of 357.22 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide is sourced from PubChem (CID 155540627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).