3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid

C77H64F4N4O12 — CID 158053128

About 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid

3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid (PubChem CID 158053128) has the molecular formula C77H64F4N4O12 and a molecular weight of 1313.37 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid
• PubChem CID: 158053128
• Molecular Formula: C77H64F4N4O12
• Molecular Weight: 1313.37 g/mol
• Exact Mass: 1312.45
• IUPAC Name: 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid
• SMILES: CC(C)(C)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.CC(F)(F)Oc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.COC(=O)c1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1.O=C(O)c1ccc(-c2ccn(-c3ccc(OC(F)F)cc3)c2)cc1
• InChI: InChI=1S/C21H21NO2.C19H15F2NO3.C19H15NO4.C18H13F2NO3/c1-21(2,3)18-7-9-19(10-8-18)22-12-11-17(14-22)15-5-4-6-16(13-15)20(23)24;1-19(20,21)25-17-4-2-3-16(11-17)22-10-9-15(12-22)13-5-7-14(8-6-13)18(23)24;1-24-19(23)15-6-8-17(9-7-15)20-11-10-16(12-20)13-2-4-14(5-3-13)18(21)22;19-18(20)24-16-7-5-15(6-8-16)21-10-9-14(11-21)12-1-3-13(4-2-12)17(22)23/h4-14H,1-3H3,(H,23,24);2-12H,1H3,(H,23,24);2-12H,1H3,(H,21,22);1-11,18H,(H,22,23)
• InChIKey: FJSMEFNZXXHDOA-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 213.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.37
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid?

The IUPAC name of 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid (CID 158053128) is 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid.

What is the SMILES notation for 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid?

The canonical SMILES for 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid is CC(C)(C)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.CC(F)(F)Oc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.COC(=O)c1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1.O=C(O)c1ccc(-c2ccn(-c3ccc(OC(F)F)cc3)c2)cc1.

What is the InChIKey of 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid?

The InChIKey is FJSMEFNZXXHDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2.C19H15F2NO3.C19H15NO4.C18H13F2NO3/c1-21(2,3)18-7-9-19(10-8-18)22-12-11-17(14-22)15-5-4-6-16(13-15)20(23)24;1-19(20,21)25-17-4-2-3-16(11-17)22-10-9-15(12-22)13-5-7-14(8-6-13)18(23)24;1-24-19(23)15-6-8-17(9-7-15)20-11-10-16(12-20)13-2-4-14(5-3-13)18(21)22;19-18(20)24-16-7-5-15(6-8-16)21-10-9-14(11-21)12-1-3-13(4-2-12)17(22)23/h4-14H,1-3H3,(H,23,24);2-12H,1H3,(H,23,24);2-12H,1H3,(H,21,22);1-11,18H,(H,22,23).

What are the key properties of 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid?

3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 1313.37 g/mol, XLogP of 18.05, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 158053128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).