ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate

C26H24FN3O3 — CID 45271972

IUPACethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1c1cc2[nH]c(-c3ccccc3)nc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O3/c1-2-32-26(31)30-14-6-9-23(30)20-15-21-22(29-25(28-21)17-7-4-3-5-8-17)16-24(20)33-19-12-10-18(27)11-13-19/h3-5,7-8,10-13,15-16,23H,2,6,9,14H2,1H3,(H,28,29)
InChIKeyGBUHKHMECCYFOX-UHFFFAOYSA-N
MW445.49 g/mol
LogP6.45
Rot. Bonds5

About ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate

ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 45271972) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID45271972
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Nameethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1c1cc2[nH]c(-c3ccccc3)nc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O3/c1-2-32-26(31)30-14-6-9-23(30)20-15-21-22(29-25(28-21)17-7-4-3-5-8-17)16-24(20)33-19-12-10-18(27)11-13-19/h3-5,7-8,10-13,15-16,23H,2,6,9,14H2,1H3,(H,28,29)
InChIKeyGBUHKHMECCYFOX-UHFFFAOYSA-N
XLogP6.45
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate (CID 45271972) is ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1c1cc2[nH]c(-c3ccccc3)nc2cc1Oc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is GBUHKHMECCYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-2-32-26(31)30-14-6-9-23(30)20-15-21-22(29-25(28-21)17-7-4-3-5-8-17)16-24(20)33-19-12-10-18(27)11-13-19/h3-5,7-8,10-13,15-16,23H,2,6,9,14H2,1H3,(H,28,29).
What are the key properties of ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 45271972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).