[(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate

C20H19ClN2O4 — CID 96528787

IUPAC[(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)O[C@@H](C)c2nc3cc(Cl)ccc3n2C)c1
InChIInChI=1S/C20H19ClN2O4/c1-12(24)14-5-4-6-16(9-14)26-11-19(25)27-13(2)20-22-17-10-15(21)7-8-18(17)23(20)3/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyFKNSTUXZKFWQRN-ZDUSSCGKSA-N
MW386.84 g/mol
LogP4.11
Rot. Bonds6

About [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate

[(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate (PubChem CID 96528787) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name[(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate
PubChem CID96528787
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)O[C@@H](C)c2nc3cc(Cl)ccc3n2C)c1
InChIInChI=1S/C20H19ClN2O4/c1-12(24)14-5-4-6-16(9-14)26-11-19(25)27-13(2)20-22-17-10-15(21)7-8-18(17)23(20)3/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyFKNSTUXZKFWQRN-ZDUSSCGKSA-N
XLogP4.11
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate?
The IUPAC name of [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate (CID 96528787) is [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate?
The canonical SMILES for [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)O[C@@H](C)c2nc3cc(Cl)ccc3n2C)c1.
What is the InChIKey of [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate?
The InChIKey is FKNSTUXZKFWQRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12(24)14-5-4-6-16(9-14)26-11-19(25)27-13(2)20-22-17-10-15(21)7-8-18(17)23(20)3/h4-10,13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate?
[(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate has a molecular weight of 386.84 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 96528787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).