[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C24H18F2O5 — CID 59360270

IUPAC[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(F)cc3)cc2F)cc1
InChIInChI=1S/C24H18F2O5/c1-15(2)23(27)30-14-29-20-10-5-17(6-11-20)24(28)31-22-12-7-18(13-21(22)26)16-3-8-19(25)9-4-16/h3-13H,1,14H2,2H3
InChIKeyVDXNATNMPBJNCT-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.31
Rot. Bonds7

About [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 59360270) has the molecular formula C24H18F2O5 and a molecular weight of 424.40 g/mol. Its IUPAC name is [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
PubChem CID59360270
Molecular FormulaC24H18F2O5
Molecular Weight424.40 g/mol
Exact Mass424.11
IUPAC Name[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(F)cc3)cc2F)cc1
InChIInChI=1S/C24H18F2O5/c1-15(2)23(27)30-14-29-20-10-5-17(6-11-20)24(28)31-22-12-7-18(13-21(22)26)16-3-8-19(25)9-4-16/h3-13H,1,14H2,2H3
InChIKeyVDXNATNMPBJNCT-UHFFFAOYSA-N
XLogP5.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 134529051
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360251
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate
CID 142686433
[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 21036119
[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58471467
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
[2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58471412

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 59360270) is [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(F)cc3)cc2F)cc1.
What is the InChIKey of [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The InChIKey is VDXNATNMPBJNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2O5/c1-15(2)23(27)30-14-29-20-10-5-17(6-11-20)24(28)31-22-12-7-18(13-21(22)26)16-3-8-19(25)9-4-16/h3-13H,1,14H2,2H3.
What are the key properties of [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 424.40 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59360270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).