[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C34H28F2O6 — CID 148814539

IUPAC[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)COC)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C34H28F2O6/c1-21(19-39-3)33(37)41-27-11-5-23(6-12-27)25-9-15-30(31(35)17-25)26-10-16-29(32(36)18-26)24-7-13-28(14-8-24)42-34(38)22(2)20-40-4/h5-18H,1-2,19-20H2,3-4H3
InChIKeyOQONXCIZPIDUEA-UHFFFAOYSA-N
MW570.59 g/mol
LogP7.18
Rot. Bonds11

About [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 148814539) has the molecular formula C34H28F2O6 and a molecular weight of 570.59 g/mol. Its IUPAC name is [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID148814539
Molecular FormulaC34H28F2O6
Molecular Weight570.59 g/mol
Exact Mass570.19
IUPAC Name[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)COC)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C34H28F2O6/c1-21(19-39-3)33(37)41-27-11-5-23(6-12-27)25-9-15-30(31(35)17-25)26-10-16-29(32(36)18-26)24-7-13-28(14-8-24)42-34(38)22(2)20-40-4/h5-18H,1-2,19-20H2,3-4H3
InChIKeyOQONXCIZPIDUEA-UHFFFAOYSA-N
XLogP7.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 155139350
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 147778391
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 170075417
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 147073811
[4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 147366974
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 149008109

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 148814539) is [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)COC)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is OQONXCIZPIDUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2O6/c1-21(19-39-3)33(37)41-27-11-5-23(6-12-27)25-9-15-30(31(35)17-25)26-10-16-29(32(36)18-26)24-7-13-28(14-8-24)42-34(38)22(2)20-40-4/h5-18H,1-2,19-20H2,3-4H3.
What are the key properties of [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 570.59 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 148814539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).