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

C24H22FNO4 — CID 18709722

IUPAC4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCCOc1cc(F)c(CC)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C24H22FNO4/c1-3-11-29-22-13-18(25)16(4-2)17-12-21(30-23(17)22)20-10-9-19(26-20)14-5-7-15(8-6-14)24(27)28/h5-10,12-13,26H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyFFPNXKVVZJFARB-UHFFFAOYSA-N
MW407.44 g/mol
LogP6.28
Rot. Bonds7

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

4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709722) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709722
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCCOc1cc(F)c(CC)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C24H22FNO4/c1-3-11-29-22-13-18(25)16(4-2)17-12-21(30-23(17)22)20-10-9-19(26-20)14-5-7-15(8-6-14)24(27)28/h5-10,12-13,26H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyFFPNXKVVZJFARB-UHFFFAOYSA-N
XLogP6.28
TPSA75.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709722) is 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is CCCOc1cc(F)c(CC)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12.
What is the InChIKey of 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is FFPNXKVVZJFARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-3-11-29-22-13-18(25)16(4-2)17-12-21(30-23(17)22)20-10-9-19(26-20)14-5-7-15(8-6-14)24(27)28/h5-10,12-13,26H,3-4,11H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 407.44 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).