[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C37H49FO6 — CID 138711122

About [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate

[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138711122) has the molecular formula C37H49FO6 and a molecular weight of 608.79 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 138711122
• Molecular Formula: C37H49FO6
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1)COC(=O)C(=C)COC
• InChI: InChI=1S/C37H49FO6/c1-5-6-7-8-28-11-14-31(15-12-28)32-16-18-33(19-17-32)34-20-13-29(21-35(34)38)9-10-30(24-43-36(40)26(2)22-39)25-44-37(41)27(3)23-42-4/h13,16-21,28,30-31,39H,2-3,5-12,14-15,22-25H2,1,4H3
• InChIKey: HYCADDCOYNGMIB-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	7.73
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'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 138711122) is [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1)COC(=O)C(=C)COC.

What is the InChIKey of [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is HYCADDCOYNGMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FO6/c1-5-6-7-8-28-11-14-31(15-12-28)32-16-18-33(19-17-32)34-20-13-29(21-35(34)38)9-10-30(24-43-36(40)26(2)22-39)25-44-37(41)27(3)23-42-4/h13,16-21,28,30-31,39H,2-3,5-12,14-15,22-25H2,1,4H3.

What are the key properties of [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 608.79 g/mol, XLogP of 7.73, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138711122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).