[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C24H22FNO3 — CID 7275169

About [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7275169) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
• PubChem CID: 7275169
• Molecular Formula: C24H22FNO3
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.16
• IUPAC Name: [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
• SMILES: Cc1cc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2F)c(C)n1-c1ccccc1
• InChI: InChI=1S/C24H22FNO3/c1-16-15-21(17(2)26(16)20-10-5-4-6-11-20)24(28)18(3)29-23(27)14-13-19-9-7-8-12-22(19)25/h4-15,18H,1-3H3/b14-13+/t18-/m1/s1
• InChIKey: ZTXLKYAKFVFQKS-KAUXGEHWSA-N
• XLogP: 5.06
• TPSA: 48.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7275169) is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The canonical SMILES for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is Cc1cc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2F)c(C)n1-c1ccccc1.

What is the InChIKey of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The InChIKey is ZTXLKYAKFVFQKS-KAUXGEHWSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-16-15-21(17(2)26(16)20-10-5-4-6-11-20)24(28)18(3)29-23(27)14-13-19-9-7-8-12-22(19)25/h4-15,18H,1-3H3/b14-13+/t18-/m1/s1.

What are the key properties of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 391.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7275169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).