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

C24H22BNO4 — CID 155523097

IUPACN-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCC(=O)c1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C24H22BNO4/c1-16(27)18-6-3-7-19(13-18)20-8-4-10-22(14-20)26-23(28)12-11-17-5-2-9-21-15-30-25(29)24(17)21/h2-10,13-14,29H,11-12,15H2,1H3,(H,26,28)
InChIKeySGCHPTWEWZMDHT-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.35
Rot. Bonds6

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

N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155523097) has the molecular formula C24H22BNO4 and a molecular weight of 399.26 g/mol. Its IUPAC name is N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155523097
Molecular FormulaC24H22BNO4
Molecular Weight399.26 g/mol
Exact Mass399.16
IUPAC NameN-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCC(=O)c1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C24H22BNO4/c1-16(27)18-6-3-7-19(13-18)20-8-4-10-22(14-20)26-23(28)12-11-17-5-2-9-21-15-30-25(29)24(17)21/h2-10,13-14,29H,11-12,15H2,1H3,(H,26,28)
InChIKeySGCHPTWEWZMDHT-UHFFFAOYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.35
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

7-(2'-(Phenylcarbamoyl)ethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
CID 68260256
2'-[(3-Acetylphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 1379010
3-[(3-Phenylbenzoyl)amino]benzoic acid
CID 57652677
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
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
CID 155540627
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-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155524876

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155523097) is N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is CC(=O)c1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1.
What is the InChIKey of N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is SGCHPTWEWZMDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BNO4/c1-16(27)18-6-3-7-19(13-18)20-8-4-10-22(14-20)26-23(28)12-11-17-5-2-9-21-15-30-25(29)24(17)21/h2-10,13-14,29H,11-12,15H2,1H3,(H,26,28).
What are the key properties of N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 399.26 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155523097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).