ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate

C48H52O16S4 — CID 139192927

IUPACethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C/S(=O)(=O)c1ccccc1S(=O)(=O)/C=C/C=C/C=C/C(=O)OCC.CCOC(=O)/C=C/C=C/C=C/S(=O)(=O)c1ccccc1S(=O)(=O)/C=C/C=C/C=C/C(=O)OCC
InChIInChI=1S/2C24H26O8S2/c2*1-3-31-23(25)17-9-5-7-13-19-33(27,28)21-15-11-12-16-22(21)34(29,30)20-14-8-6-10-18-24(26)32-4-2/h2*5-20H,3-4H2,1-2H3/b2*7-5+,8-6+,17-9+,18-10+,19-13+,20-14+
InChIKeyWYCXPMWBFCXCLL-IENJZLOTSA-N
MW1013.20 g/mol
LogP7.22
Rot. Bonds24

About ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate (PubChem CID 139192927) has the molecular formula C48H52O16S4 and a molecular weight of 1013.20 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate
PubChem CID139192927
Molecular FormulaC48H52O16S4
Molecular Weight1013.20 g/mol
Exact Mass1012.21
IUPAC Nameethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C/S(=O)(=O)c1ccccc1S(=O)(=O)/C=C/C=C/C=C/C(=O)OCC.CCOC(=O)/C=C/C=C/C=C/S(=O)(=O)c1ccccc1S(=O)(=O)/C=C/C=C/C=C/C(=O)OCC
InChIInChI=1S/2C24H26O8S2/c2*1-3-31-23(25)17-9-5-7-13-19-33(27,28)21-15-11-12-16-22(21)34(29,30)20-14-8-6-10-18-24(26)32-4-2/h2*5-20H,3-4H2,1-2H3/b2*7-5+,8-6+,17-9+,18-10+,19-13+,20-14+
InChIKeyWYCXPMWBFCXCLL-IENJZLOTSA-N
XLogP7.22
TPSA241.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.20
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate with MolForge

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Related Compounds

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ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
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CID 11371089
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ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate (CID 139192927) is ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate is CCOC(=O)/C=C/C=C/C=C/S(=O)(=O)c1ccccc1S(=O)(=O)/C=C/C=C/C=C/C(=O)OCC.CCOC(=O)/C=C/C=C/C=C/S(=O)(=O)c1ccccc1S(=O)(=O)/C=C/C=C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate?
The InChIKey is WYCXPMWBFCXCLL-IENJZLOTSA-N. The full InChI is InChI=1S/2C24H26O8S2/c2*1-3-31-23(25)17-9-5-7-13-19-33(27,28)21-15-11-12-16-22(21)34(29,30)20-14-8-6-10-18-24(26)32-4-2/h2*5-20H,3-4H2,1-2H3/b2*7-5+,8-6+,17-9+,18-10+,19-13+,20-14+.
What are the key properties of ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate has a molecular weight of 1013.20 g/mol, XLogP of 7.22, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-[2-[(1E,3E,5E)-7-ethoxy-7-oxohepta-1,3,5-trienyl]sulfonylphenyl]sulfonylhepta-2,4,6-trienoate is sourced from PubChem (CID 139192927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).