[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate

C32H31FO7 — CID 139409087

IUPAC[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C32H31FO7/c1-22(2)30(34)39-28-16-8-24(9-17-28)25-10-18-29(19-11-25)40-32(36)26-12-14-27(15-13-26)37-20-6-4-5-7-21-38-31(35)23(3)33/h8-19H,1,3-7,20-21H2,2H3
InChIKeyCFHNYCYDYPZCDF-UHFFFAOYSA-N
MW546.59 g/mol
LogP7.02
Rot. Bonds14

About [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate

[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 139409087) has the molecular formula C32H31FO7 and a molecular weight of 546.59 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
PubChem CID139409087
Molecular FormulaC32H31FO7
Molecular Weight546.59 g/mol
Exact Mass546.21
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C32H31FO7/c1-22(2)30(34)39-28-16-8-24(9-17-28)25-10-18-29(19-11-25)40-32(36)26-12-14-27(15-13-26)37-20-6-4-5-7-21-38-31(35)23(3)33/h8-19H,1,3-7,20-21H2,2H3
InChIKeyCFHNYCYDYPZCDF-UHFFFAOYSA-N
XLogP7.02
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
CID 139409121
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409065
[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 170647400
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate (CID 139409087) is [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is CFHNYCYDYPZCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FO7/c1-22(2)30(34)39-28-16-8-24(9-17-28)25-10-18-29(19-11-25)40-32(36)26-12-14-27(15-13-26)37-20-6-4-5-7-21-38-31(35)23(3)33/h8-19H,1,3-7,20-21H2,2H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate?
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 546.59 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 139409087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).