2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

C38H44O8 — CID 134201044

About 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134201044) has the molecular formula C38H44O8 and a molecular weight of 628.76 g/mol. Its IUPAC name is 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 134201044
• Molecular Formula: C38H44O8
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.30
• IUPAC Name: 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(C2CCCCC2)c(OCCOC(=O)C(=C)C)cc1-c1ccc(-c2ccc(OCCO)cc2)cc1
• InChI: InChI=1S/C38H44O8/c1-26(2)37(40)45-22-20-43-35-25-34(31-12-10-28(11-13-31)29-14-16-32(17-15-29)42-19-18-39)36(44-21-23-46-38(41)27(3)4)24-33(35)30-8-6-5-7-9-30/h10-17,24-25,30,39H,1,3,5-9,18-23H2,2,4H3
• InChIKey: RTJHPSKAVKATNL-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
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 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 134201044) is 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(C2CCCCC2)c(OCCOC(=O)C(=C)C)cc1-c1ccc(-c2ccc(OCCO)cc2)cc1.

What is the InChIKey of 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is RTJHPSKAVKATNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O8/c1-26(2)37(40)45-22-20-43-35-25-34(31-12-10-28(11-13-31)29-14-16-32(17-15-29)42-19-18-39)36(44-21-23-46-38(41)27(3)4)24-33(35)30-8-6-5-7-9-30/h10-17,24-25,30,39H,1,3,5-9,18-23H2,2,4H3.

What are the key properties of 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 628.76 g/mol, XLogP of 7.44, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134201044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).