[4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate

C30H16F6O6 — CID 163927806

IUPAC[4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate
SMILESC=CC(=O)Oc1c(F)cc(-c2ccc(OC(=O)/C=C/Oc3c(F)cc(-c4ccc(O)c(F)c4)cc3F)c(F)c2)cc1F
InChIInChI=1S/C30H16F6O6/c1-2-27(38)42-30-23(35)13-18(14-24(30)36)16-4-6-26(20(32)10-16)41-28(39)7-8-40-29-21(33)11-17(12-22(29)34)15-3-5-25(37)19(31)9-15/h2-14,37H,1H2/b8-7+
InChIKeyRFZZTOSQNLVGPS-BQYQJAHWSA-N
MW586.44 g/mol
LogP7.15
Rot. Bonds8

About [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate

[4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate (PubChem CID 163927806) has the molecular formula C30H16F6O6 and a molecular weight of 586.44 g/mol. Its IUPAC name is [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate.

Molecular Properties

Compound Name[4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate
PubChem CID163927806
Molecular FormulaC30H16F6O6
Molecular Weight586.44 g/mol
Exact Mass586.09
IUPAC Name[4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate
SMILESC=CC(=O)Oc1c(F)cc(-c2ccc(OC(=O)/C=C/Oc3c(F)cc(-c4ccc(O)c(F)c4)cc3F)c(F)c2)cc1F
InChIInChI=1S/C30H16F6O6/c1-2-27(38)42-30-23(35)13-18(14-24(30)36)16-4-6-26(20(32)10-16)41-28(39)7-8-40-29-21(33)11-17(12-22(29)34)15-3-5-25(37)19(31)9-15/h2-14,37H,1H2/b8-7+
InChIKeyRFZZTOSQNLVGPS-BQYQJAHWSA-N
XLogP7.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[2-fluoro-4-(3-fluorophenyl)phenyl] prop-2-enoate
CID 135190575
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275
[2-fluoro-4-(2-fluoro-4-hydroxyphenyl)phenyl] prop-2-enoate
CID 121333283
[4-[4-(2-aminoprop-2-enoyloxy)-3,5-difluorophenyl]-2-fluorophenyl] 2-aminoprop-2-enoate
CID 89020953
2-[4-(3-fluoro-4-prop-2-enoyloxyphenyl)-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 90146916
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol
CID 520956
[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate
CID 118907389
[2-ethyl-5-(4-ethyl-3-hydroxyphenyl)phenyl] prop-2-enoate
CID 134554188

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate?
The IUPAC name of [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate (CID 163927806) is [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate.
What is the SMILES notation for [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate?
The canonical SMILES for [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate is C=CC(=O)Oc1c(F)cc(-c2ccc(OC(=O)/C=C/Oc3c(F)cc(-c4ccc(O)c(F)c4)cc3F)c(F)c2)cc1F.
What is the InChIKey of [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate?
The InChIKey is RFZZTOSQNLVGPS-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H16F6O6/c1-2-27(38)42-30-23(35)13-18(14-24(30)36)16-4-6-26(20(32)10-16)41-28(39)7-8-40-29-21(33)11-17(12-22(29)34)15-3-5-25(37)19(31)9-15/h2-14,37H,1H2/b8-7+.
What are the key properties of [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate?
[4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate has a molecular weight of 586.44 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2-fluorophenyl] (E)-3-[2,6-difluoro-4-(3-fluoro-4-hydroxyphenyl)phenoxy]prop-2-enoate is sourced from PubChem (CID 163927806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).