[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate

C36H35F3O10 — CID 161125373

IUPAC[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H35F3O10/c1-3-30(40)46-21-9-5-7-19-44-26-15-11-24(12-16-26)35(42)48-29-23-28(37)34(33(39)32(29)38)49-36(43)25-13-17-27(18-14-25)45-20-8-6-10-22-47-31(41)4-2/h3-4,11-18,23H,1-2,5-10,19-22H2
InChIKeyWEWKADXBLJRIRG-UHFFFAOYSA-N
MW684.66 g/mol
LogP7.10
Rot. Bonds20

About [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate

[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate (PubChem CID 161125373) has the molecular formula C36H35F3O10 and a molecular weight of 684.66 g/mol. Its IUPAC name is [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate.

Molecular Properties

Compound Name[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
PubChem CID161125373
Molecular FormulaC36H35F3O10
Molecular Weight684.66 g/mol
Exact Mass684.22
IUPAC Name[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H35F3O10/c1-3-30(40)46-21-9-5-7-19-44-26-15-11-24(12-16-26)35(42)48-29-23-28(37)34(33(39)32(29)38)49-36(43)25-13-17-27(18-14-25)45-20-8-6-10-22-47-31(41)4-2/h3-4,11-18,23H,1-2,5-10,19-22H2
InChIKeyWEWKADXBLJRIRG-UHFFFAOYSA-N
XLogP7.10
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223
[3,5-difluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158984686
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,3,5,6-tetrafluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158384060
[2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 160623943
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717

Frequently Asked Questions

What is the IUPAC name of [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate?
The IUPAC name of [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate (CID 161125373) is [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate.
What is the SMILES notation for [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate?
The canonical SMILES for [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate is C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1.
What is the InChIKey of [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate?
The InChIKey is WEWKADXBLJRIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3O10/c1-3-30(40)46-21-9-5-7-19-44-26-15-11-24(12-16-26)35(42)48-29-23-28(37)34(33(39)32(29)38)49-36(43)25-13-17-27(18-14-25)45-20-8-6-10-22-47-31(41)4-2/h3-4,11-18,23H,1-2,5-10,19-22H2.
What are the key properties of [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate?
[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate has a molecular weight of 684.66 g/mol, XLogP of 7.10, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate is sourced from PubChem (CID 161125373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).