[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C20H19BrFNO4 — CID 46826151

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H19BrFNO4/c1-12(2)9-19(25)23-15-6-3-13(4-7-15)18(24)11-27-20(26)16-8-5-14(22)10-17(16)21/h3-8,10,12H,9,11H2,1-2H3,(H,23,25)
InChIKeyDHRYVCDTHQCIMV-UHFFFAOYSA-N
MW436.28 g/mol
LogP4.61
Rot. Bonds7

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

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 46826151) has the molecular formula C20H19BrFNO4 and a molecular weight of 436.28 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID46826151
Molecular FormulaC20H19BrFNO4
Molecular Weight436.28 g/mol
Exact Mass435.05
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H19BrFNO4/c1-12(2)9-19(25)23-15-6-3-13(4-7-15)18(24)11-27-20(26)16-8-5-14(22)10-17(16)21/h3-8,10,12H,9,11H2,1-2H3,(H,23,25)
InChIKeyDHRYVCDTHQCIMV-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837578
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[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-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987050

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 46826151) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is DHRYVCDTHQCIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO4/c1-12(2)9-19(25)23-15-6-3-13(4-7-15)18(24)11-27-20(26)16-8-5-14(22)10-17(16)21/h3-8,10,12H,9,11H2,1-2H3,(H,23,25).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 436.28 g/mol, XLogP of 4.61, 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] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 46826151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).