ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate

C13H15BrClNO3 — CID 55204822

IUPACethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCCl)c(Br)c1
InChIInChI=1S/C13H15BrClNO3/c1-2-19-13(18)9-5-6-11(10(14)8-9)16-12(17)4-3-7-15/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyCAXBTCYZJMASED-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate

ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate (PubChem CID 55204822) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
PubChem CID55204822
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Nameethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCCl)c(Br)c1
InChIInChI=1S/C13H15BrClNO3/c1-2-19-13(18)9-5-6-11(10(14)8-9)16-12(17)4-3-7-15/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyCAXBTCYZJMASED-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate 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

N-(2-bromo-4-ethylphenyl)-4-chlorobutanamide
CID 53268191
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
N-(2-bromo-4-chlorophenyl)-4-chlorobutanamide
CID 81263840
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate
CID 79843321
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
CID 43623885
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate (CID 55204822) is ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)CCCCl)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate?
The InChIKey is CAXBTCYZJMASED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-2-19-13(18)9-5-6-11(10(14)8-9)16-12(17)4-3-7-15/h5-6,8H,2-4,7H2,1H3,(H,16,17).
What are the key properties of ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate?
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate has a molecular weight of 348.62 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate is sourced from PubChem (CID 55204822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).