(E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid

C25H30N2O2 — CID 13191767

About (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid

(E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid (PubChem CID 13191767) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid.

Molecular Properties

• Compound Name: (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid
• PubChem CID: 13191767
• Molecular Formula: C25H30N2O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.23
• IUPAC Name: (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid
• SMILES: Cc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/CCCC(=O)O)n2)cc1
• InChI: InChI=1S/C25H30N2O2/c1-20-12-14-21(15-13-20)23(16-19-27-17-5-6-18-27)24-10-7-9-22(26-24)8-3-2-4-11-25(28)29/h3,7-10,12-16H,2,4-6,11,17-19H2,1H3,(H,28,29)/b8-3+,23-16-
• InChIKey: KOMPDDDATMIWQH-NMDAZEQHSA-N
• XLogP: 5.19
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid?

The IUPAC name of (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid (CID 13191767) is (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid.

What is the SMILES notation for (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid?

The canonical SMILES for (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid is Cc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/CCCC(=O)O)n2)cc1.

What is the InChIKey of (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid?

The InChIKey is KOMPDDDATMIWQH-NMDAZEQHSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-20-12-14-21(15-13-20)23(16-19-27-17-5-6-18-27)24-10-7-9-22(26-24)8-3-2-4-11-25(28)29/h3,7-10,12-16H,2,4-6,11,17-19H2,1H3,(H,28,29)/b8-3+,23-16-.

What are the key properties of (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid?

(E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid has a molecular weight of 390.53 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid is sourced from PubChem (CID 13191767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).