7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C33H34F2N2O7 — CID 22025520

About 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 22025520) has the molecular formula C33H34F2N2O7 and a molecular weight of 608.64 g/mol. Its IUPAC name is 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 22025520
• Molecular Formula: C33H34F2N2O7
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.23
• IUPAC Name: 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccc(O)cc2O)c(-c2ccccc2)c(-c2ccc(F)c(F)c2)n1CCC(O)CC(O)CC(=O)O
• InChI: InChI=1S/C33H34F2N2O7/c1-18(2)31-30(33(44)36-26-11-9-21(38)16-27(26)41)29(19-6-4-3-5-7-19)32(20-8-10-24(34)25(35)14-20)37(31)13-12-22(39)15-23(40)17-28(42)43/h3-11,14,16,18,22-23,38-41H,12-13,15,17H2,1-2H3,(H,36,44)(H,42,43)
• InChIKey: IIKLATHVTLIBTB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 152.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 22025520) is 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccc(O)cc2O)c(-c2ccccc2)c(-c2ccc(F)c(F)c2)n1CCC(O)CC(O)CC(=O)O.

What is the InChIKey of 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is IIKLATHVTLIBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O7/c1-18(2)31-30(33(44)36-26-11-9-21(38)16-27(26)41)29(19-6-4-3-5-7-19)32(20-8-10-24(34)25(35)14-20)37(31)13-12-22(39)15-23(40)17-28(42)43/h3-11,14,16,18,22-23,38-41H,12-13,15,17H2,1-2H3,(H,36,44)(H,42,43).

What are the key properties of 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 608.64 g/mol, XLogP of 5.86, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 22025520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).