4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid

C35H44N4O5 — CID 59210769

About 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid

4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 59210769) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• PubChem CID: 59210769
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• SMILES: O=C(O)CCCCC(/C=C/c1ccccc1OCCCCCN1CCN(c2ncccn2)CC1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H44N4O5/c40-33(41)12-5-2-9-28(27-29-14-17-31(18-15-29)34(42)43)13-16-30-10-3-4-11-32(30)44-26-7-1-6-21-38-22-24-39(25-23-38)35-36-19-8-20-37-35/h3-4,8,10-11,13-20,28H,1-2,5-7,9,12,21-27H2,(H,40,41)(H,42,43)/b16-13+
• InChIKey: GVAGIMJHJDDVAE-DTQAZKPQSA-N
• XLogP: 6.06
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (CID 59210769) is 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

What is the SMILES notation for 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The canonical SMILES for 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is O=C(O)CCCCC(/C=C/c1ccccc1OCCCCCN1CCN(c2ncccn2)CC1)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The InChIKey is GVAGIMJHJDDVAE-DTQAZKPQSA-N. The full InChI is InChI=1S/C35H44N4O5/c40-33(41)12-5-2-9-28(27-29-14-17-31(18-15-29)34(42)43)13-16-30-10-3-4-11-32(30)44-26-7-1-6-21-38-22-24-39(25-23-38)35-36-19-8-20-37-35/h3-4,8,10-11,13-20,28H,1-2,5-7,9,12,21-27H2,(H,40,41)(H,42,43)/b16-13+.

What are the key properties of 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 600.76 g/mol, XLogP of 6.06, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carboxy-2-[(E)-2-[2-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 59210769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).