4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid

C22H19NO4 — CID 18709775

IUPAC4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCOCCc1cccc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C22H19NO4/c1-26-12-11-15-3-2-4-17-13-20(27-21(15)17)19-10-9-18(23-19)14-5-7-16(8-6-14)22(24)25/h2-10,13,23H,11-12H2,1H3,(H,24,25)
InChIKeyRNUBOIRGRZEXRY-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.98
Rot. Bonds6

About 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid

4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709775) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709775
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid
SMILESCOCCc1cccc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C22H19NO4/c1-26-12-11-15-3-2-4-17-13-20(27-21(15)17)19-10-9-18(23-19)14-5-7-16(8-6-14)22(24)25/h2-10,13,23H,11-12H2,1H3,(H,24,25)
InChIKeyRNUBOIRGRZEXRY-UHFFFAOYSA-N
XLogP4.98
TPSA75.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid (CID 18709775) is 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid is COCCc1cccc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12.
What is the InChIKey of 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is RNUBOIRGRZEXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-12-11-15-3-2-4-17-13-20(27-21(15)17)19-10-9-18(23-19)14-5-7-16(8-6-14)22(24)25/h2-10,13,23H,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid?
4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).