(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate

C22H22BrN3O4 — CID 24524410

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
SMILESCCCn1c(=O)n(CCC(=O)Oc2c(Br)cc(C#N)cc2OCC)c2ccccc21
InChIInChI=1S/C22H22BrN3O4/c1-3-10-25-17-7-5-6-8-18(17)26(22(25)28)11-9-20(27)30-21-16(23)12-15(14-24)13-19(21)29-4-2/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyDFEIXKWDYZQENT-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.24
Rot. Bonds8

About (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate

(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate (PubChem CID 24524410) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
PubChem CID24524410
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
SMILESCCCn1c(=O)n(CCC(=O)Oc2c(Br)cc(C#N)cc2OCC)c2ccccc21
InChIInChI=1S/C22H22BrN3O4/c1-3-10-25-17-7-5-6-8-18(17)26(22(25)28)11-9-20(27)30-21-16(23)12-15(14-24)13-19(21)29-4-2/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyDFEIXKWDYZQENT-UHFFFAOYSA-N
XLogP4.24
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55388318
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55395363
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 55510977
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8624349
(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55332788
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18274010
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 16590895
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate (CID 24524410) is (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate is CCCn1c(=O)n(CCC(=O)Oc2c(Br)cc(C#N)cc2OCC)c2ccccc21.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate?
The InChIKey is DFEIXKWDYZQENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-3-10-25-17-7-5-6-8-18(17)26(22(25)28)11-9-20(27)30-21-16(23)12-15(14-24)13-19(21)29-4-2/h5-8,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate has a molecular weight of 472.34 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate is sourced from PubChem (CID 24524410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).