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

C21H16ClNO3 — CID 18709786

IUPAC4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCc1cc(Cl)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1
InChIInChI=1S/C21H16ClNO3/c1-2-12-9-15-11-19(26-20(15)16(22)10-12)18-8-7-17(23-18)13-3-5-14(6-4-13)21(24)25/h3-11,23H,2H2,1H3,(H,24,25)
InChIKeyJVLNIUUYEXZNLM-UHFFFAOYSA-N
MW365.82 g/mol
LogP6.01
Rot. Bonds4

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

4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709786) has the molecular formula C21H16ClNO3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709786
Molecular FormulaC21H16ClNO3
Molecular Weight365.82 g/mol
Exact Mass365.08
IUPAC Name4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCc1cc(Cl)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1
InChIInChI=1S/C21H16ClNO3/c1-2-12-9-15-11-19(26-20(15)16(22)10-12)18-8-7-17(23-18)13-3-5-14(6-4-13)21(24)25/h3-11,23H,2H2,1H3,(H,24,25)
InChIKeyJVLNIUUYEXZNLM-UHFFFAOYSA-N
XLogP6.01
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.82
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(4,7-diethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709713
4-[5-[7-(2-methoxyethyl)-1-benzofuran-2-yl]-1H-pyrrol-2-yl]benzoic acid
CID 18709775
4-[5-(4-ethyl-5-fluoro-7-propoxy-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709722
4-[5-(7-butyl-4-methyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 54323719
4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709700
4-[5-(8-ethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487485
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
4-chloro-3-ethylbenzoic acid
CID 21412279
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709785

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709786) is 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is CCc1cc(Cl)c2oc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1.
What is the InChIKey of 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is JVLNIUUYEXZNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3/c1-2-12-9-15-11-19(26-20(15)16(22)10-12)18-8-7-17(23-18)13-3-5-14(6-4-13)21(24)25/h3-11,23H,2H2,1H3,(H,24,25).
What are the key properties of 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 365.82 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-chloro-5-ethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).