3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C20H20Br2N2O3 — CID 59497531

IUPAC3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc(Br)c2)c2ccccc21
InChIInChI=1S/C20H20Br2N2O3/c1-2-5-16(11-19(25)26)24-18-7-4-3-6-17(18)23(20(24)27)12-13-8-14(21)10-15(22)9-13/h3-4,6-10,16H,2,5,11-12H2,1H3,(H,25,26)
InChIKeyPLTREXWXLWRARA-UHFFFAOYSA-N
MW496.20 g/mol
LogP5.19
Rot. Bonds7

About 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 59497531) has the molecular formula C20H20Br2N2O3 and a molecular weight of 496.20 g/mol. Its IUPAC name is 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID59497531
Molecular FormulaC20H20Br2N2O3
Molecular Weight496.20 g/mol
Exact Mass493.98
IUPAC Name3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc(Br)c2)c2ccccc21
InChIInChI=1S/C20H20Br2N2O3/c1-2-5-16(11-19(25)26)24-18-7-4-3-6-17(18)23(20(24)27)12-13-8-14(21)10-15(22)9-13/h3-4,6-10,16H,2,5,11-12H2,1H3,(H,25,26)
InChIKeyPLTREXWXLWRARA-UHFFFAOYSA-N
XLogP5.19
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.20
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70275395
3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70278791
ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 59497273
3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70279067
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
CID 25126550
3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
CID 70277464
3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 157425636
methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 59497612
1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one
CID 123225968
5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70279016
1-benzyl-3-ethylbenzimidazol-2-one
CID 22558159
3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 67361779

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 59497531) is 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc(Br)c2)c2ccccc21.
What is the InChIKey of 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is PLTREXWXLWRARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2O3/c1-2-5-16(11-19(25)26)24-18-7-4-3-6-17(18)23(20(24)27)12-13-8-14(21)10-15(22)9-13/h3-4,6-10,16H,2,5,11-12H2,1H3,(H,25,26).
What are the key properties of 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 496.20 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 59497531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).