[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C34H33FO10 — CID 89154465

IUPAC[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(F)c2)cc1
InChIInChI=1S/C34H33FO10/c1-3-31(36)42-21-7-5-19-40-26-13-9-24(10-14-26)33(38)44-28-17-18-30(29(35)23-28)45-34(39)25-11-15-27(16-12-25)41-20-6-8-22-43-32(37)4-2/h3-4,9-18,23H,1-2,5-8,19-22H2
InChIKeyYAIOFRLSWGQODO-UHFFFAOYSA-N
MW620.63 g/mol
LogP6.04
Rot. Bonds18

About [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 89154465) has the molecular formula C34H33FO10 and a molecular weight of 620.63 g/mol. Its IUPAC name is [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID89154465
Molecular FormulaC34H33FO10
Molecular Weight620.63 g/mol
Exact Mass620.21
IUPAC Name[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(F)c2)cc1
InChIInChI=1S/C34H33FO10/c1-3-31(36)42-21-7-5-19-40-26-13-9-24(10-14-26)33(38)44-28-17-18-30(29(35)23-28)45-34(39)25-11-15-27(16-12-25)41-20-6-8-22-43-32(37)4-2/h3-4,9-18,23H,1-2,5-8,19-22H2
InChIKeyYAIOFRLSWGQODO-UHFFFAOYSA-N
XLogP6.04
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 56.04
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

[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
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[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
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 160994368
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[3,5-difluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158984686
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 89154465) is [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(F)c2)cc1.
What is the InChIKey of [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is YAIOFRLSWGQODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FO10/c1-3-31(36)42-21-7-5-19-40-26-13-9-24(10-14-26)33(38)44-28-17-18-30(29(35)23-28)45-34(39)25-11-15-27(16-12-25)41-20-6-8-22-43-32(37)4-2/h3-4,9-18,23H,1-2,5-8,19-22H2.
What are the key properties of [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 620.63 g/mol, XLogP of 6.04, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 89154465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).