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

C23H21NO3 — CID 18709713

IUPAC4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCc1ccc(CC)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C23H21NO3/c1-3-14-5-6-15(4-2)22-18(14)13-21(27-22)20-12-11-19(24-20)16-7-9-17(10-8-16)23(25)26/h5-13,24H,3-4H2,1-2H3,(H,25,26)
InChIKeyFBRWQALVDGIDOG-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.92
Rot. Bonds5

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

4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709713) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709713
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCc1ccc(CC)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C23H21NO3/c1-3-14-5-6-15(4-2)22-18(14)13-21(27-22)20-12-11-19(24-20)16-7-9-17(10-8-16)23(25)26/h5-13,24H,3-4H2,1-2H3,(H,25,26)
InChIKeyFBRWQALVDGIDOG-UHFFFAOYSA-N
XLogP5.92
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709713) is 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is CCc1ccc(CC)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12.
What is the InChIKey of 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is FBRWQALVDGIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-14-5-6-15(4-2)22-18(14)13-21(27-22)20-12-11-19(24-20)16-7-9-17(10-8-16)23(25)26/h5-13,24H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).