[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate

C24H22BrNO3 — CID 22976536

IUPAC[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate
SMILESCCC(C)C(=O)Nc1ccc(C(=O)Oc2ccc(-c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C24H22BrNO3/c1-3-16(2)23(27)26-21-12-6-19(7-13-21)24(28)29-22-14-8-18(9-15-22)17-4-10-20(25)11-5-17/h4-16H,3H2,1-2H3,(H,26,27)
InChIKeyUAUGPXIRAGLEOV-UHFFFAOYSA-N
MW452.35 g/mol
LogP6.32
Rot. Bonds6

About [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate

[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate (PubChem CID 22976536) has the molecular formula C24H22BrNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate
PubChem CID22976536
Molecular FormulaC24H22BrNO3
Molecular Weight452.35 g/mol
Exact Mass451.08
IUPAC Name[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate
SMILESCCC(C)C(=O)Nc1ccc(C(=O)Oc2ccc(-c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C24H22BrNO3/c1-3-16(2)23(27)26-21-12-6-19(7-13-21)24(28)29-22-14-8-18(9-15-22)17-4-10-20(25)11-5-17/h4-16H,3H2,1-2H3,(H,26,27)
InChIKeyUAUGPXIRAGLEOV-UHFFFAOYSA-N
XLogP6.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
(2R)-N-(4-bromophenyl)-2-(4-propanoylphenoxy)propanamide
CID 7788127
2-(4-bromophenoxy)-N-(4-ethylphenyl)propanamide
CID 132791420
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 7807565
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
4-[2-(4-bromophenoxy)propanoylamino]benzoic acid
CID 18837971
[4-(hydroxycarbamoylamino)phenyl] 4-propan-2-ylbenzoate
CID 22762252
(2S)-2-(4-bromophenoxy)-N-[4-[(2S)-butan-2-yl]phenyl]propanamide
CID 2204242
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate?
The IUPAC name of [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate (CID 22976536) is [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate.
What is the SMILES notation for [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate?
The canonical SMILES for [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate is CCC(C)C(=O)Nc1ccc(C(=O)Oc2ccc(-c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate?
The InChIKey is UAUGPXIRAGLEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3/c1-3-16(2)23(27)26-21-12-6-19(7-13-21)24(28)29-22-14-8-18(9-15-22)17-4-10-20(25)11-5-17/h4-16H,3H2,1-2H3,(H,26,27).
What are the key properties of [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate?
[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate has a molecular weight of 452.35 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate is sourced from PubChem (CID 22976536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).