[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid

C17H19BClNO3 — CID 134068214

IUPAC[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid
SMILESCC(C)Cc1ccc(NC(=O)c2ccc(B(O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H19BClNO3/c1-11(2)9-12-3-6-14(7-4-12)20-17(21)13-5-8-15(18(22)23)16(19)10-13/h3-8,10-11,22-23H,9H2,1-2H3,(H,20,21)
InChIKeyXDPMMQKEJKTKDI-UHFFFAOYSA-N
MW331.61 g/mol
LogP2.47
Rot. Bonds5

About [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid

[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid (PubChem CID 134068214) has the molecular formula C17H19BClNO3 and a molecular weight of 331.61 g/mol. Its IUPAC name is [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid
PubChem CID134068214
Molecular FormulaC17H19BClNO3
Molecular Weight331.61 g/mol
Exact Mass331.11
IUPAC Name[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid
SMILESCC(C)Cc1ccc(NC(=O)c2ccc(B(O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H19BClNO3/c1-11(2)9-12-3-6-14(7-4-12)20-17(21)13-5-8-15(18(22)23)16(19)10-13/h3-8,10-11,22-23H,9H2,1-2H3,(H,20,21)
InChIKeyXDPMMQKEJKTKDI-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.61
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
CID 40736563
4-chloro-N-(3,5-dimethylphenyl)-3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
CID 40736564
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
CID 115142143
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658
3-chloro-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 121261386
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
CID 126638758
(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid
CID 67277914
N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)benzamide
CID 9107411

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid (CID 134068214) is [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid is CC(C)Cc1ccc(NC(=O)c2ccc(B(O)O)c(Cl)c2)cc1.
What is the InChIKey of [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid?
The InChIKey is XDPMMQKEJKTKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BClNO3/c1-11(2)9-12-3-6-14(7-4-12)20-17(21)13-5-8-15(18(22)23)16(19)10-13/h3-8,10-11,22-23H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid?
[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid has a molecular weight of 331.61 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 134068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).