2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate

C34H42O3 — CID 134193365

About 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate

2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193365) has the molecular formula C34H42O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 134193365
• Molecular Formula: C34H42O3
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.31
• IUPAC Name: 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1CCCO
• InChI: InChI=1S/C34H42O3/c1-5-7-8-10-26-12-14-29(15-13-26)30-18-19-33(27(6-2)23-30)32-17-16-28(11-9-21-35)31(24-32)20-22-37-34(36)25(3)4/h12-19,23-24,35H,3,5-11,20-22H2,1-2,4H3
• InChIKey: DBDRDGJXLBMAIG-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate (CID 134193365) is 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1CCCO.

What is the InChIKey of 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is DBDRDGJXLBMAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O3/c1-5-7-8-10-26-12-14-29(15-13-26)30-18-19-33(27(6-2)23-30)32-17-16-28(11-9-21-35)31(24-32)20-22-37-34(36)25(3)4/h12-19,23-24,35H,3,5-11,20-22H2,1-2,4H3.

What are the key properties of 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate?

2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 498.71 g/mol, XLogP of 7.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).