2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C41H44O6 — CID 135247820

About 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135247820) has the molecular formula C41H44O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 135247820
• Molecular Formula: C41H44O6
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.31
• IUPAC Name: 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OCCOC)cc4)cc3)c(CCCCCC)c2)cc1
• InChI: InChI=1S/C41H44O6/c1-4-5-6-7-8-37-29-38(36-19-23-40(24-20-36)46-27-28-47-41(43)31(2)30-42)16-15-35(37)14-11-32-9-12-33(13-10-32)34-17-21-39(22-18-34)45-26-25-44-3/h9-10,12-13,15-24,29,42H,2,4-8,25-28,30H2,1,3H3
• InChIKey: KXPIZBDYVRSLPK-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135247820) is 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OCCOC)cc4)cc3)c(CCCCCC)c2)cc1.

What is the InChIKey of 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is KXPIZBDYVRSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O6/c1-4-5-6-7-8-37-29-38(36-19-23-40(24-20-36)46-27-28-47-41(43)31(2)30-42)16-15-35(37)14-11-32-9-12-33(13-10-32)34-17-21-39(22-18-34)45-26-25-44-3/h9-10,12-13,15-24,29,42H,2,4-8,25-28,30H2,1,3H3.

What are the key properties of 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 632.80 g/mol, XLogP of 8.04, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135247820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).