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

C25H17FO4S — CID 170021957

IUPAC[4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc3c(sc4c(F)c(OC(=O)C=C)ccc43)c2C)cc1
InChIInChI=1S/C25H17FO4S/c1-4-21(27)29-16-8-6-15(7-9-16)17-10-11-18-19-12-13-20(30-22(28)5-2)23(26)25(19)31-24(18)14(17)3/h4-13H,1-2H2,3H3
InChIKeyOVXGGFNAAZIILR-UHFFFAOYSA-N
MW432.47 g/mol
LogP6.35
Rot. Bonds5

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

[4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate (PubChem CID 170021957) has the molecular formula C25H17FO4S and a molecular weight of 432.47 g/mol. Its IUPAC name is [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
PubChem CID170021957
Molecular FormulaC25H17FO4S
Molecular Weight432.47 g/mol
Exact Mass432.08
IUPAC Name[4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc3c(sc4c(F)c(OC(=O)C=C)ccc43)c2C)cc1
InChIInChI=1S/C25H17FO4S/c1-4-21(27)29-16-8-6-15(7-9-16)17-10-11-18-19-12-13-20(30-22(28)5-2)23(26)25(19)31-24(18)14(17)3/h4-13H,1-2H2,3H3
InChIKeyOVXGGFNAAZIILR-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 56.35
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

[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
CID 170021900
[4-(4,6-dimethyl-7-prop-2-enoyloxydibenzofuran-3-yl)phenyl] prop-2-enoate
CID 170034889
2-[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)phenoxy]ethenyl prop-2-enoate
CID 123643106
[4-(2,3-dimethylphenyl)phenyl] prop-2-enoate
CID 174664238
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[4-[4-methoxy-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]phenyl] prop-2-enoate
CID 170035434
[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-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 126611178
[4-[3-fluoro-4-(4-formyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 129143052
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
The IUPAC name of [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate (CID 170021957) is [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc3c(sc4c(F)c(OC(=O)C=C)ccc43)c2C)cc1.
What is the InChIKey of [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
The InChIKey is OVXGGFNAAZIILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FO4S/c1-4-21(27)29-16-8-6-15(7-9-16)17-10-11-18-19-12-13-20(30-22(28)5-2)23(26)25(19)31-24(18)14(17)3/h4-13H,1-2H2,3H3.
What are the key properties of [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate?
[4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate has a molecular weight of 432.47 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 170021957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).