3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid

C74H60F4N4O9 — CID 158455328

About 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid

3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid (PubChem CID 158455328) has the molecular formula C74H60F4N4O9 and a molecular weight of 1225.30 g/mol. Its IUPAC name is 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
• PubChem CID: 158455328
• Molecular Formula: C74H60F4N4O9
• Molecular Weight: 1225.30 g/mol
• Exact Mass: 1224.43
• IUPAC Name: 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
• SMILES: CC(C)c1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.CC(F)(F)c1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(OC(F)F)cc3)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccccc3)c2)c1
• InChI: InChI=1S/C20H19NO2.C19H15F2NO2.C18H13F2NO3.C17H13NO2/c1-14(2)18-8-3-4-9-19(18)21-11-10-17(13-21)15-6-5-7-16(12-15)20(22)23;1-19(20,21)16-6-3-7-17(11-16)22-9-8-15(12-22)13-4-2-5-14(10-13)18(23)24;19-18(20)24-16-6-4-15(5-7-16)21-9-8-14(11-21)12-2-1-3-13(10-12)17(22)23;19-17(20)14-6-4-5-13(11-14)15-9-10-18(12-15)16-7-2-1-3-8-16/h3-14H,1-2H3,(H,22,23);2-12H,1H3,(H,23,24);1-11,18H,(H,22,23);1-12H,(H,19,20)
• InChIKey: HEMOBXWZMGEIFH-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 178.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.30
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?

The IUPAC name of 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid (CID 158455328) is 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid.

What is the SMILES notation for 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?

The canonical SMILES for 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid is CC(C)c1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.CC(F)(F)c1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(OC(F)F)cc3)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccccc3)c2)c1.

What is the InChIKey of 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?

The InChIKey is HEMOBXWZMGEIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2.C19H15F2NO2.C18H13F2NO3.C17H13NO2/c1-14(2)18-8-3-4-9-19(18)21-11-10-17(13-21)15-6-5-7-16(12-15)20(22)23;1-19(20,21)16-6-3-7-17(11-16)22-9-8-15(12-22)13-4-2-5-14(10-13)18(23)24;19-18(20)24-16-6-4-15(5-7-16)21-9-8-14(11-21)12-2-1-3-13(10-12)17(22)23;19-17(20)14-6-4-5-13(11-14)15-9-10-18(12-15)16-7-2-1-3-8-16/h3-14H,1-2H3,(H,22,23);2-12H,1H3,(H,23,24);1-11,18H,(H,22,23);1-12H,(H,19,20).

What are the key properties of 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?

3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 1225.30 g/mol, XLogP of 18.21, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 158455328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).