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

C24H23NO3 — CID 54323719

IUPAC4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCCCc1ccc(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C24H23NO3/c1-3-4-5-17-7-6-15(2)19-14-22(28-23(17)19)21-13-12-20(25-21)16-8-10-18(11-9-16)24(26)27/h6-14,25H,3-5H2,1-2H3,(H,26,27)
InChIKeySTLLWLNDHCASSP-UHFFFAOYSA-N
MW373.45 g/mol
LogP6.44
Rot. Bonds6

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

4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 54323719) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID54323719
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCCCc1ccc(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C24H23NO3/c1-3-4-5-17-7-6-15(2)19-14-22(28-23(17)19)21-13-12-20(25-21)16-8-10-18(11-9-16)24(26)27/h6-14,25H,3-5H2,1-2H3,(H,26,27)
InChIKeySTLLWLNDHCASSP-UHFFFAOYSA-N
XLogP6.44
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 54323719) is 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is CCCCc1ccc(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12.
What is the InChIKey of 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is STLLWLNDHCASSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-3-4-5-17-7-6-15(2)19-14-22(28-23(17)19)21-13-12-20(25-21)16-8-10-18(11-9-16)24(26)27/h6-14,25H,3-5H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 373.45 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 54323719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).