methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate

C72H76F12O20 — CID 161423454

IUPACmethane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
SMILESC.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C34H24F6O10.C30H20F6O10.8CH4/c1-3-27(41)47-19-45-23-11-5-21(6-12-23)9-17-29(43)49-25-15-16-26(32(34(38,39)40)31(25)33(35,36)37)50-30(44)18-10-22-7-13-24(14-8-22)46-20-48-28(42)4-2;1-3-23(37)43-15-41-19-9-5-17(6-10-19)27(39)45-21-13-14-22(26(30(34,35)36)25(21)29(31,32)33)46-28(40)18-7-11-20(12-8-18)42-16-44-24(38)4-2;;;;;;;;/h3-18H,1-2,19-20H2;3-14H,1-2,15-16H2;8*1H4/b17-9+,18-10+;;;;;;;;;
InChIKeyVXARZOXAVPVYSD-PSGZNJFRSA-N
MW1489.36 g/mol
LogP18.48
Rot. Bonds26

About methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate

methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate (PubChem CID 161423454) has the molecular formula C72H76F12O20 and a molecular weight of 1489.36 g/mol. Its IUPAC name is methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
PubChem CID161423454
Molecular FormulaC72H76F12O20
Molecular Weight1489.36 g/mol
Exact Mass1488.47
IUPAC Namemethane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
SMILESC.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C34H24F6O10.C30H20F6O10.8CH4/c1-3-27(41)47-19-45-23-11-5-21(6-12-23)9-17-29(43)49-25-15-16-26(32(34(38,39)40)31(25)33(35,36)37)50-30(44)18-10-22-7-13-24(14-8-22)46-20-48-28(42)4-2;1-3-23(37)43-15-41-19-9-5-17(6-10-19)27(39)45-21-13-14-22(26(30(34,35)36)25(21)29(31,32)33)46-28(40)18-7-11-20(12-8-18)42-16-44-24(38)4-2;;;;;;;;/h3-18H,1-2,19-20H2;3-14H,1-2,15-16H2;8*1H4/b17-9+,18-10+;;;;;;;;;
InChIKeyVXARZOXAVPVYSD-PSGZNJFRSA-N
XLogP18.48
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.36
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate with MolForge

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Related Compounds

[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 21036056
[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89249967
[2,3-dimethyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[2,3-dimethyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[3-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[3-methyl-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 161104418
[2,3-dimethyl-4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate;[3-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethylperoxycarbonyloxy)benzoate;[3-methyl-4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate;[2-methyl-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-3-(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate;[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 159607421
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661

Frequently Asked Questions

What is the IUPAC name of methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
The IUPAC name of methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate (CID 161423454) is methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate is C.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
The InChIKey is VXARZOXAVPVYSD-PSGZNJFRSA-N. The full InChI is InChI=1S/C34H24F6O10.C30H20F6O10.8CH4/c1-3-27(41)47-19-45-23-11-5-21(6-12-23)9-17-29(43)49-25-15-16-26(32(34(38,39)40)31(25)33(35,36)37)50-30(44)18-10-22-7-13-24(14-8-22)46-20-48-28(42)4-2;1-3-23(37)43-15-41-19-9-5-17(6-10-19)27(39)45-21-13-14-22(26(30(34,35)36)25(21)29(31,32)33)46-28(40)18-7-11-20(12-8-18)42-16-44-24(38)4-2;;;;;;;;/h3-18H,1-2,19-20H2;3-14H,1-2,15-16H2;8*1H4/b17-9+,18-10+;;;;;;;;;.
What are the key properties of methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate has a molecular weight of 1489.36 g/mol, XLogP of 18.48, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 161423454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).