2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate

C52H75FO5 — CID 139377892

About 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 139377892) has the molecular formula C52H75FO5 and a molecular weight of 799.16 g/mol. Its IUPAC name is 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 139377892
• Molecular Formula: C52H75FO5
• Molecular Weight: 799.16 g/mol
• Exact Mass: 798.56
• IUPAC Name: 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(C4CCC(C(CCC)CCCCCCCC)CC4)cc3F)cc2CC)ccc1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C52H75FO5/c1-7-11-12-13-14-15-17-40(16-8-2)41-18-20-42(21-19-41)43-22-26-48(49(53)35-43)45-23-25-47(39(10-4)33-45)44-24-27-50(46(34-44)28-31-58-51(56)38(5)6)57-32-30-52(36-54,37-55)29-9-3/h22-27,33-35,40-42,54-55H,5,7-21,28-32,36-37H2,1-4,6H3
• InChIKey: KLVHYIFPSPESOX-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.16
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 139377892) is 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(C4CCC(C(CCC)CCCCCCCC)CC4)cc3F)cc2CC)ccc1OCCC(CO)(CO)CCC.

What is the InChIKey of 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is KLVHYIFPSPESOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75FO5/c1-7-11-12-13-14-15-17-40(16-8-2)41-18-20-42(21-19-41)43-22-26-48(49(53)35-43)45-23-25-47(39(10-4)33-45)44-24-27-50(46(34-44)28-31-58-51(56)38(5)6)57-32-30-52(36-54,37-55)29-9-3/h22-27,33-35,40-42,54-55H,5,7-21,28-32,36-37H2,1-4,6H3.

What are the key properties of 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate?

2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 799.16 g/mol, XLogP of 13.36, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-[4-(4-dodecan-4-ylcyclohexyl)-2-fluorophenyl]-2-ethylphenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139377892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).