2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid

C38H40O5 — CID 22727867

About 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid

2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid (PubChem CID 22727867) has the molecular formula C38H40O5 and a molecular weight of 576.73 g/mol. Its IUPAC name is 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid
• PubChem CID: 22727867
• Molecular Formula: C38H40O5
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.29
• IUPAC Name: 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid
• SMILES: CCCc1ccc2c(c1)C(OCCOc1ccc(CC(OC)C(=O)O)cc1)c1ccc(C(C)c3ccccc3)cc1C=C2
• InChI: InChI=1S/C38H40O5/c1-4-8-27-11-14-30-15-16-32-25-31(26(2)29-9-6-5-7-10-29)17-20-34(32)37(35(30)23-27)43-22-21-42-33-18-12-28(13-19-33)24-36(41-3)38(39)40/h5-7,9-20,23,25-26,36-37H,4,8,21-22,24H2,1-3H3,(H,39,40)
• InChIKey: VUTAETAGDXQNSS-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid (CID 22727867) is 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid is CCCc1ccc2c(c1)C(OCCOc1ccc(CC(OC)C(=O)O)cc1)c1ccc(C(C)c3ccccc3)cc1C=C2.

What is the InChIKey of 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid?

The InChIKey is VUTAETAGDXQNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O5/c1-4-8-27-11-14-30-15-16-32-25-31(26(2)29-9-6-5-7-10-29)17-20-34(32)37(35(30)23-27)43-22-21-42-33-18-12-28(13-19-33)24-36(41-3)38(39)40/h5-7,9-20,23,25-26,36-37H,4,8,21-22,24H2,1-3H3,(H,39,40).

What are the key properties of 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid?

2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid has a molecular weight of 576.73 g/mol, XLogP of 8.10, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[4-[2-[[13-(1-phenylethyl)-5-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]oxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22727867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).