1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene

C26H28O2 — CID 102152712

IUPAC1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene
SMILESC=CCc1c(/C=C/C=C/C=C/c2cccc(OC)c2CC=C)cccc1OC
InChIInChI=1S/C26H28O2/c1-5-13-23-21(17-11-19-25(23)27-3)15-9-7-8-10-16-22-18-12-20-26(28-4)24(22)14-6-2/h5-12,15-20H,1-2,13-14H2,3-4H3/b8-7+,15-9+,16-10+
InChIKeyLKPXKODMRDZTKA-ZLNLVZGMSA-N
MW372.51 g/mol
LogP6.44
Rot. Bonds10

About 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene

1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene (PubChem CID 102152712) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene
PubChem CID102152712
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene
SMILESC=CCc1c(/C=C/C=C/C=C/c2cccc(OC)c2CC=C)cccc1OC
InChIInChI=1S/C26H28O2/c1-5-13-23-21(17-11-19-25(23)27-3)15-9-7-8-10-16-22-18-12-20-26(28-4)24(22)14-6-2/h5-12,15-20H,1-2,13-14H2,3-4H3/b8-7+,15-9+,16-10+
InChIKeyLKPXKODMRDZTKA-ZLNLVZGMSA-N
XLogP6.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene?
The IUPAC name of 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene (CID 102152712) is 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene.
What is the SMILES notation for 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene?
The canonical SMILES for 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene is C=CCc1c(/C=C/C=C/C=C/c2cccc(OC)c2CC=C)cccc1OC.
What is the InChIKey of 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene?
The InChIKey is LKPXKODMRDZTKA-ZLNLVZGMSA-N. The full InChI is InChI=1S/C26H28O2/c1-5-13-23-21(17-11-19-25(23)27-3)15-9-7-8-10-16-22-18-12-20-26(28-4)24(22)14-6-2/h5-12,15-20H,1-2,13-14H2,3-4H3/b8-7+,15-9+,16-10+.
What are the key properties of 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene?
1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene has a molecular weight of 372.51 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene is sourced from PubChem (CID 102152712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).