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

C22H19NO3 — CID 10593627

IUPAC4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(C)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1C
InChIInChI=1S/C22H19NO3/c1-12-10-13(2)21-17(14(12)3)11-20(26-21)19-9-8-18(23-19)15-4-6-16(7-5-15)22(24)25/h4-11,23H,1-3H3,(H,24,25)
InChIKeyAQLDIMXEYKJMHT-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.72
Rot. Bonds3

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

4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 10593627) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID10593627
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(C)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1C
InChIInChI=1S/C22H19NO3/c1-12-10-13(2)21-17(14(12)3)11-20(26-21)19-9-8-18(23-19)15-4-6-16(7-5-15)22(24)25/h4-11,23H,1-3H3,(H,24,25)
InChIKeyAQLDIMXEYKJMHT-UHFFFAOYSA-N
XLogP5.72
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 10593627) is 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cc(C)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1C.
What is the InChIKey of 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is AQLDIMXEYKJMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-12-10-13(2)21-17(14(12)3)11-20(26-21)19-9-8-18(23-19)15-4-6-16(7-5-15)22(24)25/h4-11,23H,1-3H3,(H,24,25).
What are the key properties of 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,5,7-trimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 10593627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).