(2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole

C30H36FN3 — CID 137053687

About (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole

(2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole (PubChem CID 137053687) has the molecular formula C30H36FN3 and a molecular weight of 457.64 g/mol. Its IUPAC name is (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole.

Molecular Properties

• Compound Name: (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole
• PubChem CID: 137053687
• Molecular Formula: C30H36FN3
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.29
• IUPAC Name: (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole
• SMILES: CCCCCCCc1cc(Cc2ccc(F)cc2)c(/C=C2\N=C(c3ccc[nH]3)C(CC)=C2C)[nH]1
• InChI: InChI=1S/C30H36FN3/c1-4-6-7-8-9-11-25-19-23(18-22-13-15-24(31)16-14-22)29(33-25)20-28-21(3)26(5-2)30(34-28)27-12-10-17-32-27/h10,12-17,19-20,32-33H,4-9,11,18H2,1-3H3/b28-20-
• InChIKey: GYQANFOGIXJPJT-RRAHZORUSA-N
• XLogP: 8.16
• TPSA: 43.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole?

The IUPAC name of (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole (CID 137053687) is (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole.

What is the SMILES notation for (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole?

The canonical SMILES for (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole is CCCCCCCc1cc(Cc2ccc(F)cc2)c(/C=C2\N=C(c3ccc[nH]3)C(CC)=C2C)[nH]1.

What is the InChIKey of (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole?

The InChIKey is GYQANFOGIXJPJT-RRAHZORUSA-N. The full InChI is InChI=1S/C30H36FN3/c1-4-6-7-8-9-11-25-19-23(18-22-13-15-24(31)16-14-22)29(33-25)20-28-21(3)26(5-2)30(34-28)27-12-10-17-32-27/h10,12-17,19-20,32-33H,4-9,11,18H2,1-3H3/b28-20-.

What are the key properties of (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole?

(2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole has a molecular weight of 457.64 g/mol, XLogP of 8.16, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-ethyl-2-[[3-[(4-fluorophenyl)methyl]-5-heptyl-1H-pyrrol-2-yl]methylidene]-3-methyl-5-(1H-pyrrol-2-yl)pyrrole is sourced from PubChem (CID 137053687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).