3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide

C22H16BrCl2FN2O3 — CID 43877946

IUPAC3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H16BrCl2FN2O3/c1-12(31-20-8-5-14(24)10-17(20)23)21(29)27-15-4-2-3-13(9-15)22(30)28-16-6-7-19(26)18(25)11-16/h2-12H,1H3,(H,27,29)(H,28,30)
InChIKeyHGPSQLPDYPOFKD-UHFFFAOYSA-N
MW526.19 g/mol
LogP6.55
Rot. Bonds6

About 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide

3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide (PubChem CID 43877946) has the molecular formula C22H16BrCl2FN2O3 and a molecular weight of 526.19 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide
PubChem CID43877946
Molecular FormulaC22H16BrCl2FN2O3
Molecular Weight526.19 g/mol
Exact Mass523.97
IUPAC Name3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H16BrCl2FN2O3/c1-12(31-20-8-5-14(24)10-17(20)23)21(29)27-15-4-2-3-13(9-15)22(30)28-16-6-7-19(26)18(25)11-16/h2-12H,1H3,(H,27,29)(H,28,30)
InChIKeyHGPSQLPDYPOFKD-UHFFFAOYSA-N
XLogP6.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.19
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-[2-(2,5-dimethylphenoxy)propanoylamino]benzamide
CID 43877930
2-(2-bromo-4-chlorophenoxy)-N-(3-fluorophenyl)propanamide
CID 54788434
2-(2-bromo-4-fluorophenoxy)-N-(3-chloro-4-fluorophenyl)propanamide
CID 18280186
N-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenoxy)propanoylamino]benzamide
CID 43877922
3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N,N-dimethylbenzamide
CID 17231884
N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide
CID 43877935
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
3-[2-(2,4-dichlorophenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 17197387
3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
CID 26166839
2-(2-bromo-4-chlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 17231996
(2R)-2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728140
2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 4981315

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide?
The IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide (CID 43877946) is 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide?
The canonical SMILES for 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide is CC(Oc1ccc(Cl)cc1Br)C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide?
The InChIKey is HGPSQLPDYPOFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2FN2O3/c1-12(31-20-8-5-14(24)10-17(20)23)21(29)27-15-4-2-3-13(9-15)22(30)28-16-6-7-19(26)18(25)11-16/h2-12H,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide?
3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide has a molecular weight of 526.19 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide is sourced from PubChem (CID 43877946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).