2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane

C39H40O6 — CID 170077131

IUPAC2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane
SMILESC=C/C(=C\c1cc(OCC2CO2)ccc1C)Oc1ccc(C=C)c(/C=C(\C)Oc2ccc(C=C)c(/C=C(\C)OCC3CO3)c2)c1
InChIInChI=1S/C39H40O6/c1-7-29-11-14-36(20-32(29)16-27(5)40-22-38-24-42-38)44-28(6)17-33-21-37(15-12-30(33)8-2)45-34(9-3)18-31-19-35(13-10-26(31)4)41-23-39-25-43-39/h7-21,38-39H,1-3,22-25H2,4-6H3/b27-16+,28-17+,34-18+
InChIKeyJYADHEHFCLWMLI-UFOAFODASA-N
MW604.74 g/mol
LogP8.88
Rot. Bonds16

About 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane

2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane (PubChem CID 170077131) has the molecular formula C39H40O6 and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane
PubChem CID170077131
Molecular FormulaC39H40O6
Molecular Weight604.74 g/mol
Exact Mass604.28
IUPAC Name2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane
SMILESC=C/C(=C\c1cc(OCC2CO2)ccc1C)Oc1ccc(C=C)c(/C=C(\C)Oc2ccc(C=C)c(/C=C(\C)OCC3CO3)c2)c1
InChIInChI=1S/C39H40O6/c1-7-29-11-14-36(20-32(29)16-27(5)40-22-38-24-42-38)44-28(6)17-33-21-37(15-12-30(33)8-2)45-34(9-3)18-31-19-35(13-10-26(31)4)41-23-39-25-43-39/h7-21,38-39H,1-3,22-25H2,4-6H3/b27-16+,28-17+,34-18+
InChIKeyJYADHEHFCLWMLI-UFOAFODASA-N
XLogP8.88
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane (CID 170077131) is 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane is C=C/C(=C\c1cc(OCC2CO2)ccc1C)Oc1ccc(C=C)c(/C=C(\C)Oc2ccc(C=C)c(/C=C(\C)OCC3CO3)c2)c1.
What is the InChIKey of 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane?
The InChIKey is JYADHEHFCLWMLI-UFOAFODASA-N. The full InChI is InChI=1S/C39H40O6/c1-7-29-11-14-36(20-32(29)16-27(5)40-22-38-24-42-38)44-28(6)17-33-21-37(15-12-30(33)8-2)45-34(9-3)18-31-19-35(13-10-26(31)4)41-23-39-25-43-39/h7-21,38-39H,1-3,22-25H2,4-6H3/b27-16+,28-17+,34-18+.
What are the key properties of 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane?
2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane has a molecular weight of 604.74 g/mol, XLogP of 8.88, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-[2-ethenyl-5-[(E)-1-[2-ethenyl-5-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxyphenyl]prop-1-en-2-yl]oxyphenyl]prop-1-en-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 170077131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).