[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate

C20H20BrNO4 — CID 7663009

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO4/c1-13(2)10-19(24)22-17-8-6-14(7-9-17)18(23)12-26-20(25)15-4-3-5-16(21)11-15/h3-9,11,13H,10,12H2,1-2H3,(H,22,24)
InChIKeyABXMKKIPNVUUEH-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.47
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate (PubChem CID 7663009) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
PubChem CID7663009
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO4/c1-13(2)10-19(24)22-17-8-6-14(7-9-17)18(23)12-26-20(25)15-4-3-5-16(21)11-15/h3-9,11,13H,10,12H2,1-2H3,(H,22,24)
InChIKeyABXMKKIPNVUUEH-UHFFFAOYSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065062
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978536
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate (CID 7663009) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is ABXMKKIPNVUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-13(2)10-19(24)22-17-8-6-14(7-9-17)18(23)12-26-20(25)15-4-3-5-16(21)11-15/h3-9,11,13H,10,12H2,1-2H3,(H,22,24).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 418.29 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 7663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).