[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate

C78H84F8O15 — CID 91214856

IUPAC[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3F)c(C(F)(F)F)c2C(F)(F)F)c(F)c1.C=CC(=O)Oc1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C40H38F8O10.C22H26O3.C16H20O2/c1-3-33(49)55-21-11-7-5-9-19-53-25-13-15-27(29(41)23-25)37(51)57-31-17-18-32(36(40(46,47)48)35(31)39(43,44)45)58-38(52)28-16-14-26(24-30(28)42)54-20-10-6-8-12-22-56-34(50)4-2;1-3-22(23)25-17-7-5-4-6-16-24-21-14-12-20(13-15-21)19-10-8-18(2)9-11-19;1-3-16(17)18-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3-4,13-18,23-24H,1-2,5-12,19-22H2;3,8-15H,1,4-7,16-17H2,2H3;3,8-13H,1,4-7H2,2H3
InChIKeyUURQPAXBWROEFA-UHFFFAOYSA-N
MW1413.50 g/mol
LogP19.18
Rot. Bonds35

About [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate

[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate (PubChem CID 91214856) has the molecular formula C78H84F8O15 and a molecular weight of 1413.50 g/mol. Its IUPAC name is [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate
PubChem CID91214856
Molecular FormulaC78H84F8O15
Molecular Weight1413.50 g/mol
Exact Mass1412.57
IUPAC Name[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3F)c(C(F)(F)F)c2C(F)(F)F)c(F)c1.C=CC(=O)Oc1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C40H38F8O10.C22H26O3.C16H20O2/c1-3-33(49)55-21-11-7-5-9-19-53-25-13-15-27(29(41)23-25)37(51)57-31-17-18-32(36(40(46,47)48)35(31)39(43,44)45)58-38(52)28-16-14-26(24-30(28)42)54-20-10-6-8-12-22-56-34(50)4-2;1-3-22(23)25-17-7-5-4-6-16-24-21-14-12-20(13-15-21)19-10-8-18(2)9-11-19;1-3-16(17)18-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3-4,13-18,23-24H,1-2,5-12,19-22H2;3,8-15H,1,4-7,16-17H2,2H3;3,8-13H,1,4-7H2,2H3
InChIKeyUURQPAXBWROEFA-UHFFFAOYSA-N
XLogP19.18
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.50
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate?
The IUPAC name of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate (CID 91214856) is [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate?
The canonical SMILES for [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3F)c(C(F)(F)F)c2C(F)(F)F)c(F)c1.C=CC(=O)Oc1ccc(C2CCC(C)CC2)cc1.
What is the InChIKey of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate?
The InChIKey is UURQPAXBWROEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F8O10.C22H26O3.C16H20O2/c1-3-33(49)55-21-11-7-5-9-19-53-25-13-15-27(29(41)23-25)37(51)57-31-17-18-32(36(40(46,47)48)35(31)39(43,44)45)58-38(52)28-16-14-26(24-30(28)42)54-20-10-6-8-12-22-56-34(50)4-2;1-3-22(23)25-17-7-5-4-6-16-24-21-14-12-20(13-15-21)19-10-8-18(2)9-11-19;1-3-16(17)18-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3-4,13-18,23-24H,1-2,5-12,19-22H2;3,8-15H,1,4-7,16-17H2,2H3;3,8-13H,1,4-7H2,2H3.
What are the key properties of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate?
[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate has a molecular weight of 1413.50 g/mol, XLogP of 19.18, 35 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate;6-[4-(4-methylphenyl)phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 91214856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).