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

C27H21FO4S — CID 170030848

IUPAC3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2ccc3c(c2)sc2c(F)c(OC(=O)C=C)ccc23)cc1
InChIInChI=1S/C27H21FO4S/c1-3-24(29)31-15-5-6-17-7-9-18(10-8-17)19-11-12-20-21-13-14-22(32-25(30)4-2)26(28)27(21)33-23(20)16-19/h3-4,7-14,16H,1-2,5-6,15H2
InChIKeyBVDSNDSXJYBDGX-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.61
Rot. Bonds8

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

3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate (PubChem CID 170030848) has the molecular formula C27H21FO4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
PubChem CID170030848
Molecular FormulaC27H21FO4S
Molecular Weight460.53 g/mol
Exact Mass460.11
IUPAC Name3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2ccc3c(c2)sc2c(F)c(OC(=O)C=C)ccc23)cc1
InChIInChI=1S/C27H21FO4S/c1-3-24(29)31-15-5-6-17-7-9-18(10-8-17)19-11-12-20-21-13-14-22(32-25(30)4-2)26(28)27(21)33-23(20)16-19/h3-4,7-14,16H,1-2,5-6,15H2
InChIKeyBVDSNDSXJYBDGX-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-[4-(6-methyl-7-prop-2-enoyloxydibenzofuran-3-yl)phenyl]propyl prop-2-enoate
CID 170034819
3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022700
3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
CID 170034770
3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
CID 170020808
3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
CID 170020857
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
[4-(6-fluoro-4-methyl-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
CID 170021957
2-[4-(3-fluoro-4-prop-2-enoyloxyphenyl)-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 90146916
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate (CID 170030848) is 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc(-c2ccc3c(c2)sc2c(F)c(OC(=O)C=C)ccc23)cc1.
What is the InChIKey of 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate?
The InChIKey is BVDSNDSXJYBDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FO4S/c1-3-24(29)31-15-5-6-17-7-9-18(10-8-17)19-11-12-20-21-13-14-22(32-25(30)4-2)26(28)27(21)33-23(20)16-19/h3-4,7-14,16H,1-2,5-6,15H2.
What are the key properties of 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate?
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate has a molecular weight of 460.53 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate is sourced from PubChem (CID 170030848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).