ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate

C30H25FN2O3 — CID 67575772

IUPACethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)[nH]1
InChIInChI=1S/C30H25FN2O3/c1-2-35-29(34)17-28-32-18-25(33-28)19-8-10-23(24(31)15-19)27-16-20-14-22(9-11-26(20)36-27)30(12-13-30)21-6-4-3-5-7-21/h3-11,14-16,18H,2,12-13,17H2,1H3,(H,32,33)
InChIKeyUEFLRJOXKNWQHU-UHFFFAOYSA-N
MW480.54 g/mol
LogP6.81
Rot. Bonds7

About ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate

ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate (PubChem CID 67575772) has the molecular formula C30H25FN2O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate
PubChem CID67575772
Molecular FormulaC30H25FN2O3
Molecular Weight480.54 g/mol
Exact Mass480.18
IUPAC Nameethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)[nH]1
InChIInChI=1S/C30H25FN2O3/c1-2-35-29(34)17-28-32-18-25(33-28)19-8-10-23(24(31)15-19)27-16-20-14-22(9-11-26(20)36-27)30(12-13-30)21-6-4-3-5-7-21/h3-11,14-16,18H,2,12-13,17H2,1H3,(H,32,33)
InChIKeyUEFLRJOXKNWQHU-UHFFFAOYSA-N
XLogP6.81
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate (CID 67575772) is ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate is CCOC(=O)Cc1ncc(-c2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)[nH]1.
What is the InChIKey of ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate?
The InChIKey is UEFLRJOXKNWQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O3/c1-2-35-29(34)17-28-32-18-25(33-28)19-8-10-23(24(31)15-19)27-16-20-14-22(9-11-26(20)36-27)30(12-13-30)21-6-4-3-5-7-21/h3-11,14-16,18H,2,12-13,17H2,1H3,(H,32,33).
What are the key properties of ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate?
ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate has a molecular weight of 480.54 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]acetate is sourced from PubChem (CID 67575772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).