2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate

C37H48O5 — CID 135139312

About 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate

2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate (PubChem CID 135139312) has the molecular formula C37H48O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
• PubChem CID: 135139312
• Molecular Formula: C37H48O5
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.35
• IUPAC Name: 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCc1cc(-c2ccc(CCc3ccc(CCCCC)cc3)cc2CC)ccc1OCCC(CO)CO
• InChI: InChI=1S/C37H48O5/c1-4-7-8-9-28-10-12-29(13-11-28)14-15-30-16-18-35(32(5-2)24-30)33-17-19-36(41-22-20-31(26-38)27-39)34(25-33)21-23-42-37(40)6-3/h6,10-13,16-19,24-25,31,38-39H,3-5,7-9,14-15,20-23,26-27H2,1-2H3
• InChIKey: OIKWBKWMUKZQTP-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?

The IUPAC name of 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate (CID 135139312) is 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate.

What is the SMILES notation for 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?

The canonical SMILES for 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(-c2ccc(CCc3ccc(CCCCC)cc3)cc2CC)ccc1OCCC(CO)CO.

What is the InChIKey of 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?

The InChIKey is OIKWBKWMUKZQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O5/c1-4-7-8-9-28-10-12-29(13-11-28)14-15-30-16-18-35(32(5-2)24-30)33-17-19-36(41-22-20-31(26-38)27-39)34(25-33)21-23-42-37(40)6-3/h6,10-13,16-19,24-25,31,38-39H,3-5,7-9,14-15,20-23,26-27H2,1-2H3.

What are the key properties of 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?

2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate has a molecular weight of 572.79 g/mol, XLogP of 7.08, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 135139312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).