2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C34H47FO8 — CID 145275779

About 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145275779) has the molecular formula C34H47FO8 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 145275779
• Molecular Formula: C34H47FO8
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.33
• IUPAC Name: 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOc1cc(OCCOC(O)C(C)CO)cc(-c2ccc(C3CCC(CCCCF)CC3)cc2)c1
• InChI: InChI=1S/C34H47FO8/c1-24(22-36)33(38)42-17-15-40-31-19-30(20-32(21-31)41-16-18-43-34(39)25(2)23-37)29-12-10-28(11-13-29)27-8-6-26(7-9-27)5-3-4-14-35/h10-13,19-21,25-27,34,36-37,39H,1,3-9,14-18,22-23H2,2H3
• InChIKey: MGOHGOVAEZLIQV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 145275779) is 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cc(OCCOC(O)C(C)CO)cc(-c2ccc(C3CCC(CCCCF)CC3)cc2)c1.

What is the InChIKey of 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is MGOHGOVAEZLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FO8/c1-24(22-36)33(38)42-17-15-40-31-19-30(20-32(21-31)41-16-18-43-34(39)25(2)23-37)29-12-10-28(11-13-29)27-8-6-26(7-9-27)5-3-4-14-35/h10-13,19-21,25-27,34,36-37,39H,1,3-9,14-18,22-23H2,2H3.

What are the key properties of 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 602.74 g/mol, XLogP of 5.58, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145275779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).