[2,5-bis(phenylcarbamoyl)phenyl]boronic acid

C20H17BN2O4 — CID 68783755

IUPAC[2,5-bis(phenylcarbamoyl)phenyl]boronic acid
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)c(B(O)O)c1
InChIInChI=1S/C20H17BN2O4/c24-19(22-15-7-3-1-4-8-15)14-11-12-17(18(13-14)21(26)27)20(25)23-16-9-5-2-6-10-16/h1-13,26-27H,(H,22,24)(H,23,25)
InChIKeyYPCVNXNZKGXJEE-UHFFFAOYSA-N
MW360.18 g/mol
LogP1.87
Rot. Bonds5

About [2,5-bis(phenylcarbamoyl)phenyl]boronic acid

[2,5-bis(phenylcarbamoyl)phenyl]boronic acid (PubChem CID 68783755) has the molecular formula C20H17BN2O4 and a molecular weight of 360.18 g/mol. Its IUPAC name is [2,5-bis(phenylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,5-bis(phenylcarbamoyl)phenyl]boronic acid
PubChem CID68783755
Molecular FormulaC20H17BN2O4
Molecular Weight360.18 g/mol
Exact Mass360.13
IUPAC Name[2,5-bis(phenylcarbamoyl)phenyl]boronic acid
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)c(B(O)O)c1
InChIInChI=1S/C20H17BN2O4/c24-19(22-15-7-3-1-4-8-15)14-11-12-17(18(13-14)21(26)27)20(25)23-16-9-5-2-6-10-16/h1-13,26-27H,(H,22,24)(H,23,25)
InChIKeyYPCVNXNZKGXJEE-UHFFFAOYSA-N
XLogP1.87
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
6-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 57390877
[3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid
CID 22346905
N-phenyl-4-[(E)-3-[4-(phenylcarbamoyl)phenyl]but-2-en-2-yl]benzamide
CID 118602038
4-[4-(phenylcarbamoyl)benzoyl]benzoic acid
CID 10315543
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
3-methyl-N-phenylnaphthalene-2-carboxamide
CID 90742280
2-N-phenylnaphthalene-2,6-dicarboxamide
CID 57399617
4-acetyl-N-phenylnaphthalene-1-carboxamide
CID 70204412
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
6-methoxy-7-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 23118707

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(phenylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [2,5-bis(phenylcarbamoyl)phenyl]boronic acid (CID 68783755) is [2,5-bis(phenylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [2,5-bis(phenylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [2,5-bis(phenylcarbamoyl)phenyl]boronic acid is O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)c(B(O)O)c1.
What is the InChIKey of [2,5-bis(phenylcarbamoyl)phenyl]boronic acid?
The InChIKey is YPCVNXNZKGXJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BN2O4/c24-19(22-15-7-3-1-4-8-15)14-11-12-17(18(13-14)21(26)27)20(25)23-16-9-5-2-6-10-16/h1-13,26-27H,(H,22,24)(H,23,25).
What are the key properties of [2,5-bis(phenylcarbamoyl)phenyl]boronic acid?
[2,5-bis(phenylcarbamoyl)phenyl]boronic acid has a molecular weight of 360.18 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(phenylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 68783755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).