[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate

C29H25FO6 — CID 118458206

IUPAC[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2F)cc1C
InChIInChI=1S/C29H25FO6/c1-5-27(31)35-25-13-6-20(16-19(25)4)7-15-28(32)36-26-14-10-22(17-24(26)30)21-8-11-23(12-9-21)34-29(33)18(2)3/h5-6,8-14,16-17H,1-2,7,15H2,3-4H3
InChIKeyULIRYZUUGVPVLP-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.91
Rot. Bonds9

About [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate

[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118458206) has the molecular formula C29H25FO6 and a molecular weight of 488.51 g/mol. Its IUPAC name is [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118458206
Molecular FormulaC29H25FO6
Molecular Weight488.51 g/mol
Exact Mass488.16
IUPAC Name[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2F)cc1C
InChIInChI=1S/C29H25FO6/c1-5-27(31)35-25-13-6-20(16-19(25)4)7-15-28(32)36-26-14-10-22(17-24(26)30)21-8-11-23(12-9-21)34-29(33)18(2)3/h5-6,8-14,16-17H,1-2,7,15H2,3-4H3
InChIKeyULIRYZUUGVPVLP-UHFFFAOYSA-N
XLogP5.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.91
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-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118680428
[2-fluoro-4-(4-methoxyphenyl)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]propanoate
CID 134467370
[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate
CID 126621373
[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 126611178
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275
[4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 129172169
[4-[3,4-di(prop-2-enoyloxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-methoxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-propanoyloxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenoxy]-3-oxopropyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]propanoate;2-(4-prop-2-enoyloxyphenyl)ethyl 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-prop-2-enoyloxybenzoate
CID 159521697
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 160953819

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 118458206) is [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2F)cc1C.
What is the InChIKey of [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is ULIRYZUUGVPVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FO6/c1-5-27(31)35-25-13-6-20(16-19(25)4)7-15-28(32)36-26-14-10-22(17-24(26)30)21-8-11-23(12-9-21)34-29(33)18(2)3/h5-6,8-14,16-17H,1-2,7,15H2,3-4H3.
What are the key properties of [4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 488.51 g/mol, XLogP of 5.91, 9 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-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118458206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).