[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C35H34F2O10 — CID 159737223

IUPAC[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2c(F)cc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2F)cc1
InChIInChI=1S/C35H34F2O10/c1-3-31(38)44-19-8-6-5-7-18-42-26-16-12-25(13-17-26)35(41)47-33-29(36)22-28(23-30(33)37)46-34(40)24-10-14-27(15-11-24)43-20-9-21-45-32(39)4-2/h3-4,10-17,22-23H,1-2,5-9,18-21H2
InChIKeyQXWHRHYIHLQLIF-UHFFFAOYSA-N
MW652.64 g/mol
LogP6.57
Rot. Bonds19

About [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 159737223) has the molecular formula C35H34F2O10 and a molecular weight of 652.64 g/mol. Its IUPAC name is [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID159737223
Molecular FormulaC35H34F2O10
Molecular Weight652.64 g/mol
Exact Mass652.21
IUPAC Name[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2c(F)cc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2F)cc1
InChIInChI=1S/C35H34F2O10/c1-3-31(38)44-19-8-6-5-7-18-42-26-16-12-25(13-17-26)35(41)47-33-29(36)22-28(23-30(33)37)46-34(40)24-10-14-27(15-11-24)43-20-9-21-45-32(39)4-2/h3-4,10-17,22-23H,1-2,5-9,18-21H2
InChIKeyQXWHRHYIHLQLIF-UHFFFAOYSA-N
XLogP6.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[3,5-difluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158984686
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 161125373
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[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
[2,3,5,6-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
[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 157350086
[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
CID 157350087

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 159737223) is [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2c(F)cc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2F)cc1.
What is the InChIKey of [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is QXWHRHYIHLQLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2O10/c1-3-31(38)44-19-8-6-5-7-18-42-26-16-12-25(13-17-26)35(41)47-33-29(36)22-28(23-30(33)37)46-34(40)24-10-14-27(15-11-24)43-20-9-21-45-32(39)4-2/h3-4,10-17,22-23H,1-2,5-9,18-21H2.
What are the key properties of [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 652.64 g/mol, XLogP of 6.57, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 159737223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).