3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid

C36H32BrCl6FN2O8 — CID 159577841

IUPAC3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid
SMILESO=C(CCOc1ccc(Cl)cc1Cl)CCc1nc2ccc(F)cc2[nH]1.O=C(O)CCBr.O=C(O)CCOc1ccc(Cl)cc1Cl.Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2.C9H8Cl2O3.C6H4Cl2O.C3H5BrO2/c19-11-1-5-17(14(20)9-11)25-8-7-13(24)3-6-18-22-15-4-2-12(21)10-16(15)23-18;10-6-1-2-8(7(11)5-6)14-4-3-9(12)13;7-4-1-2-6(9)5(8)3-4;4-2-1-3(5)6/h1-2,4-5,9-10H,3,6-8H2,(H,22,23);1-2,5H,3-4H2,(H,12,13);1-3,9H;1-2H2,(H,5,6)
InChIKeyMIQCFLUYDJUYLW-UHFFFAOYSA-N
MW932.28 g/mol
LogP11.38
Rot. Bonds13

About 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid

3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid (PubChem CID 159577841) has the molecular formula C36H32BrCl6FN2O8 and a molecular weight of 932.28 g/mol. Its IUPAC name is 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid
PubChem CID159577841
Molecular FormulaC36H32BrCl6FN2O8
Molecular Weight932.28 g/mol
Exact Mass927.95
IUPAC Name3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid
SMILESO=C(CCOc1ccc(Cl)cc1Cl)CCc1nc2ccc(F)cc2[nH]1.O=C(O)CCBr.O=C(O)CCOc1ccc(Cl)cc1Cl.Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2.C9H8Cl2O3.C6H4Cl2O.C3H5BrO2/c19-11-1-5-17(14(20)9-11)25-8-7-13(24)3-6-18-22-15-4-2-12(21)10-16(15)23-18;10-6-1-2-8(7(11)5-6)14-4-3-9(12)13;7-4-1-2-6(9)5(8)3-4;4-2-1-3(5)6/h1-2,4-5,9-10H,3,6-8H2,(H,22,23);1-2,5H,3-4H2,(H,12,13);1-3,9H;1-2H2,(H,5,6)
InChIKeyMIQCFLUYDJUYLW-UHFFFAOYSA-N
XLogP11.38
TPSA159.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.28
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid?
The IUPAC name of 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid (CID 159577841) is 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid.
What is the SMILES notation for 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid?
The canonical SMILES for 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid is O=C(CCOc1ccc(Cl)cc1Cl)CCc1nc2ccc(F)cc2[nH]1.O=C(O)CCBr.O=C(O)CCOc1ccc(Cl)cc1Cl.Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid?
The InChIKey is MIQCFLUYDJUYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2.C9H8Cl2O3.C6H4Cl2O.C3H5BrO2/c19-11-1-5-17(14(20)9-11)25-8-7-13(24)3-6-18-22-15-4-2-12(21)10-16(15)23-18;10-6-1-2-8(7(11)5-6)14-4-3-9(12)13;7-4-1-2-6(9)5(8)3-4;4-2-1-3(5)6/h1-2,4-5,9-10H,3,6-8H2,(H,22,23);1-2,5H,3-4H2,(H,12,13);1-3,9H;1-2H2,(H,5,6).
What are the key properties of 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid?
3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid has a molecular weight of 932.28 g/mol, XLogP of 11.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanoic acid;2,4-dichlorophenol;1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one;3-(2,4-dichlorophenoxy)propanoic acid is sourced from PubChem (CID 159577841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).