3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid

C78H69F3N4O8 — CID 157180540

About 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid

3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid (PubChem CID 157180540) has the molecular formula C78H69F3N4O8 and a molecular weight of 1247.42 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
• PubChem CID: 157180540
• Molecular Formula: C78H69F3N4O8
• Molecular Weight: 1247.42 g/mol
• Exact Mass: 1246.51
• IUPAC Name: 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
• SMILES: CC(C)c1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1.CCc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.COC(=O)c1cccc(-c2ccn(-c3ccc(C(C)C)cc3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C21H21NO2.C20H19NO2.C19H17NO2.C18H12F3NO2/c1-15(2)16-7-9-20(10-8-16)22-12-11-19(14-22)17-5-4-6-18(13-17)21(23)24-3;1-14(2)15-7-9-19(10-8-15)21-12-11-18(13-21)16-3-5-17(6-4-16)20(22)23;1-2-14-6-8-18(9-7-14)20-11-10-17(13-20)15-4-3-5-16(12-15)19(21)22;19-18(20,21)15-5-7-16(8-6-15)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24/h4-15H,1-3H3;3-14H,1-2H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);1-11H,(H,23,24)
• InChIKey: AONDRALAZUEKMH-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 157.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.42
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?

The IUPAC name of 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid (CID 157180540) is 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid.

What is the SMILES notation for 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?

The canonical SMILES for 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid is CC(C)c1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1.CCc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.COC(=O)c1cccc(-c2ccn(-c3ccc(C(C)C)cc3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1.

What is the InChIKey of 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?

The InChIKey is AONDRALAZUEKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2.C20H19NO2.C19H17NO2.C18H12F3NO2/c1-15(2)16-7-9-20(10-8-16)22-12-11-19(14-22)17-5-4-6-18(13-17)21(23)24-3;1-14(2)15-7-9-19(10-8-15)21-12-11-18(13-21)16-3-5-17(6-4-16)20(22)23;1-2-14-6-8-18(9-7-14)20-11-10-17(13-20)15-4-3-5-16(12-15)19(21)22;19-18(20,21)15-5-7-16(8-6-15)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24/h4-15H,1-3H3;3-14H,1-2H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);1-11H,(H,23,24).

What are the key properties of 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?

3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid has a molecular weight of 1247.42 g/mol, XLogP of 19.29, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 157180540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).