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

C36H46O3 — CID 134193731

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

2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193731) has the molecular formula C36H46O3 and a molecular weight of 526.76 g/mol. Its IUPAC name is 2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 134193731
• Molecular Formula: C36H46O3
• Molecular Weight: 526.76 g/mol
• Exact Mass: 526.34
• IUPAC Name: 2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(CCCCC)ccc1CCc1ccc(-c2ccc(CCCO)cc2)c(CC)c1
• InChI: InChI=1S/C36H46O3/c1-5-7-8-10-29-14-17-32(34(26-29)22-24-39-36(38)27(3)4)18-15-30-16-21-35(31(6-2)25-30)33-19-12-28(13-20-33)11-9-23-37/h12-14,16-17,19-21,25-26,37H,3,5-11,15,18,22-24H2,1-2,4H3
• InChIKey: KYPAYRMSNRKITK-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.76
LogP ≤ 5	8.02
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-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate (CID 134193731) is 2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(CCCCC)ccc1CCc1ccc(-c2ccc(CCCO)cc2)c(CC)c1.

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

The InChIKey is KYPAYRMSNRKITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O3/c1-5-7-8-10-29-14-17-32(34(26-29)22-24-39-36(38)27(3)4)18-15-30-16-21-35(31(6-2)25-30)33-19-12-28(13-20-33)11-9-23-37/h12-14,16-17,19-21,25-26,37H,3,5-11,15,18,22-24H2,1-2,4H3.

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

2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 526.76 g/mol, XLogP of 8.02, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).