6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate

C40H46O6S2 — CID 59207320

About 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 59207320) has the molecular formula C40H46O6S2 and a molecular weight of 686.94 g/mol. Its IUPAC name is 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 59207320
• Molecular Formula: C40H46O6S2
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.27
• IUPAC Name: 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)s3)s2)cc1
• InChI: InChI=1S/C40H46O6S2/c1-29(2)39(41)45-27-11-7-5-9-25-43-33-17-13-31(14-18-33)35-21-23-37(47-35)38-24-22-36(48-38)32-15-19-34(20-16-32)44-26-10-6-8-12-28-46-40(42)30(3)4/h13-24H,1,3,5-12,25-28H2,2,4H3
• InChIKey: CRWZGXMMKJYROL-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate (CID 59207320) is 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)s3)s2)cc1.

What is the InChIKey of 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is CRWZGXMMKJYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O6S2/c1-29(2)39(41)45-27-11-7-5-9-25-43-33-17-13-31(14-18-33)35-21-23-37(47-35)38-24-22-36(48-38)32-15-19-34(20-16-32)44-26-10-6-8-12-28-46-40(42)30(3)4/h13-24H,1,3,5-12,25-28H2,2,4H3.

What are the key properties of 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 686.94 g/mol, XLogP of 10.93, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 59207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).