2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine

C31H39N3O4 — CID 162840173

About 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine

2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine (PubChem CID 162840173) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine
• PubChem CID: 162840173
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine
• SMILES: CCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2c(CCCN=C(N)N)cc(O)cc2c1
• InChI: InChI=1S/C31H39N3O4/c1-3-4-5-6-7-10-28(36)27(16-21-11-14-29(37)30(17-21)38-2)23-12-13-26-22(9-8-15-34-31(32)33)19-25(35)20-24(26)18-23/h7,10-14,17-20,27,35,37H,3-6,8-9,15-16H2,1-2H3,(H4,32,33,34)/b10-7+/t27-/m1/s1
• InChIKey: IDEBZXINAAFXNP-ACMAXOTASA-N
• XLogP: 5.50
• TPSA: 131.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine?

The IUPAC name of 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine (CID 162840173) is 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine is CCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2c(CCCN=C(N)N)cc(O)cc2c1.

What is the InChIKey of 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine?

The InChIKey is IDEBZXINAAFXNP-ACMAXOTASA-N. The full InChI is InChI=1S/C31H39N3O4/c1-3-4-5-6-7-10-28(36)27(16-21-11-14-29(37)30(17-21)38-2)23-12-13-26-22(9-8-15-34-31(32)33)19-25(35)20-24(26)18-23/h7,10-14,17-20,27,35,37H,3-6,8-9,15-16H2,1-2H3,(H4,32,33,34)/b10-7+/t27-/m1/s1.

What are the key properties of 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine?

2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine has a molecular weight of 517.67 g/mol, XLogP of 5.50, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine is sourced from PubChem (CID 162840173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).