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

C23H22BNO4 — CID 155511018

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide
SMILESCOc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C23H22BNO4/c1-28-21-10-4-7-18(14-21)17-6-3-9-20(13-17)25-22(26)12-11-16-5-2-8-19-15-29-24(27)23(16)19/h2-10,13-14,27H,11-12,15H2,1H3,(H,25,26)
InChIKeyUMFPLKZKLSSWBR-UHFFFAOYSA-N
MW387.24 g/mol
LogP3.15
Rot. Bonds6

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

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide (PubChem CID 155511018) has the molecular formula C23H22BNO4 and a molecular weight of 387.24 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide
PubChem CID155511018
Molecular FormulaC23H22BNO4
Molecular Weight387.24 g/mol
Exact Mass387.16
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide
SMILESCOc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C23H22BNO4/c1-28-21-10-4-7-18(14-21)17-6-3-9-20(13-17)25-22(26)12-11-16-5-2-8-19-15-29-24(27)23(16)19/h2-10,13-14,27H,11-12,15H2,1H3,(H,25,26)
InChIKeyUMFPLKZKLSSWBR-UHFFFAOYSA-N
XLogP3.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-Methoxy-benzyl)-phenyl]-butyramide
CID 44264818
N-[4-(2,3-Dihydro-benzofuran-4-ylmethyl)-phenyl]-butyramide
CID 44264904
3-methoxy-N-(3-phenylphenyl)benzamide
CID 798645
N-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2951421
5-(3-Methoxy-phenyl)-3,3-dimethyl-1,3-dihydro-indol-2-one
CID 9860141
1,3-Dihydro-1-hydroxy-N-(4-methoxyphenyl)-2,1-benzoxaborole-7-propanamide
CID 67354670
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide
CID 155517339
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155534278
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
CID 155540627
N-(3,5-dimethylphenyl)-3-methoxybenzamide
CID 1739884
4'-methoxy-N-(2-methylphenyl)-3-biphenylcarboxamide
CID 890400
3-[(3-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one
CID 49789435

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide (CID 155511018) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide is COc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide?
The InChIKey is UMFPLKZKLSSWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BNO4/c1-28-21-10-4-7-18(14-21)17-6-3-9-20(13-17)25-22(26)12-11-16-5-2-8-19-15-29-24(27)23(16)19/h2-10,13-14,27H,11-12,15H2,1H3,(H,25,26).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide has a molecular weight of 387.24 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide is sourced from PubChem (CID 155511018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).