3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate

C22H20O5S — CID 170020808

IUPAC3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(sc3cc(OC(=O)C=C)ccc32)c1OC
InChIInChI=1S/C22H20O5S/c1-4-19(23)26-12-6-7-14-8-10-17-16-11-9-15(27-20(24)5-2)13-18(16)28-22(17)21(14)25-3/h4-5,8-11,13H,1-2,6-7,12H2,3H3
InChIKeyKESXNIJAUIAXOK-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.82
Rot. Bonds8

About 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate

3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate (PubChem CID 170020808) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
PubChem CID170020808
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(sc3cc(OC(=O)C=C)ccc32)c1OC
InChIInChI=1S/C22H20O5S/c1-4-19(23)26-12-6-7-14-8-10-17-16-11-9-15(27-20(24)5-2)13-18(16)28-22(17)21(14)25-3/h4-5,8-11,13H,1-2,6-7,12H2,3H3
InChIKeyKESXNIJAUIAXOK-UHFFFAOYSA-N
XLogP4.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
CID 170020857
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858
3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034369
[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
CID 170021900
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
2-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl prop-2-enoate
CID 122660279
2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 162780793

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate?
The IUPAC name of 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate (CID 170020808) is 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate.
What is the SMILES notation for 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate?
The canonical SMILES for 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate is C=CC(=O)OCCCc1ccc2c(sc3cc(OC(=O)C=C)ccc32)c1OC.
What is the InChIKey of 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate?
The InChIKey is KESXNIJAUIAXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-4-19(23)26-12-6-7-14-8-10-17-16-11-9-15(27-20(24)5-2)13-18(16)28-22(17)21(14)25-3/h4-5,8-11,13H,1-2,6-7,12H2,3H3.
What are the key properties of 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate?
3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate has a molecular weight of 396.46 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate is sourced from PubChem (CID 170020808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).