3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate

C54H71FO7S2 — CID 155300534

About 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate

3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155300534) has the molecular formula C54H71FO7S2 and a molecular weight of 915.29 g/mol. Its IUPAC name is 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155300534
• Molecular Formula: C54H71FO7S2
• Molecular Weight: 915.29 g/mol
• Exact Mass: 914.46
• IUPAC Name: 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(OCC(CS)(COC(=O)C(=C)C)COC(=O)C(=C)C)c(CCCS)cc1-c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)c(CC)c1
• InChI: InChI=1S/C54H71FO7S2/c1-9-11-12-15-39-18-20-41(21-19-39)42-22-25-47(49(55)30-42)46-24-23-44(28-40(46)10-2)48-29-45(17-14-27-63)50(31-43(48)16-13-26-59-51(56)36(3)4)60-32-54(35-64,33-61-52(57)37(5)6)34-62-53(58)38(7)8/h22-25,28-31,39,41,63-64H,3,5,7,9-21,26-27,32-35H2,1-2,4,6,8H3
• InChIKey: LYBWWIXSAUKBOP-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 88.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.29
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate (CID 155300534) is 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(OCC(CS)(COC(=O)C(=C)C)COC(=O)C(=C)C)c(CCCS)cc1-c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)c(CC)c1.

What is the InChIKey of 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is LYBWWIXSAUKBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71FO7S2/c1-9-11-12-15-39-18-20-41(21-19-39)42-22-25-47(49(55)30-42)46-24-23-44(28-40(46)10-2)48-29-45(17-14-27-63)50(31-43(48)16-13-26-59-51(56)36(3)4)60-32-54(35-64,33-61-52(57)37(5)6)34-62-53(58)38(7)8/h22-25,28-31,39,41,63-64H,3,5,7,9-21,26-27,32-35H2,1-2,4,6,8H3.

What are the key properties of 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate?

3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 915.29 g/mol, XLogP of 13.02, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155300534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).