[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate

C24H15FO4S — CID 170021900

IUPAC[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc3c(c2)sc2c(F)c(OC(=O)C=C)ccc23)cc1
InChIInChI=1S/C24H15FO4S/c1-3-21(26)28-16-8-5-14(6-9-16)15-7-10-17-18-11-12-19(29-22(27)4-2)23(25)24(18)30-20(17)13-15/h3-13H,1-2H2
InChIKeyGDAKJVCWEAVBCP-UHFFFAOYSA-N
MW418.45 g/mol
LogP6.04
Rot. Bonds5

About [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate

[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate (PubChem CID 170021900) has the molecular formula C24H15FO4S and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
PubChem CID170021900
Molecular FormulaC24H15FO4S
Molecular Weight418.45 g/mol
Exact Mass418.07
IUPAC Name[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc3c(c2)sc2c(F)c(OC(=O)C=C)ccc23)cc1
InChIInChI=1S/C24H15FO4S/c1-3-21(26)28-16-8-5-14(6-9-16)15-7-10-17-18-11-12-19(29-22(27)4-2)23(25)24(18)30-20(17)13-15/h3-13H,1-2H2
InChIKeyGDAKJVCWEAVBCP-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848
[4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
CID 170021957
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[3-fluoro-5-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 67472311
[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate
CID 135225857
[4-(4-formyloxy-3-phosphanylphenyl)phenyl] prop-2-enoate
CID 137428623
3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
CID 170020857
[4-[4-[2-[3,4-di(prop-2-enoyloxy)phenyl]ethoxymethyl]phenyl]phenyl] prop-2-enoate
CID 129065344
2-[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)phenoxy]ethenyl prop-2-enoate
CID 123643106
[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl] prop-2-enoate
CID 146247306

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
The IUPAC name of [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate (CID 170021900) is [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc3c(c2)sc2c(F)c(OC(=O)C=C)ccc23)cc1.
What is the InChIKey of [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
The InChIKey is GDAKJVCWEAVBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FO4S/c1-3-21(26)28-16-8-5-14(6-9-16)15-7-10-17-18-11-12-19(29-22(27)4-2)23(25)24(18)30-20(17)13-15/h3-13H,1-2H2.
What are the key properties of [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate has a molecular weight of 418.45 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 170021900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).