2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol

C33H38O4 — CID 87757114

IUPAC2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
SMILESCCOC(CC)Oc1ccc(C=CC=Cc2ccc(OC(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1
InChIInChI=1S/C33H38O4/c1-5-32(35-6-2)36-30-19-15-26(16-20-30)9-7-8-10-27-17-21-31(22-18-27)37-33(3,4)25-29-13-11-28(12-14-29)23-24-34/h7-24,32,34H,5-6,25H2,1-4H3
InChIKeyXWPRMUAKKGBZAJ-UHFFFAOYSA-N
MW498.66 g/mol
LogP8.49
Rot. Bonds13

About 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol

2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol (PubChem CID 87757114) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol.

Molecular Properties

Compound Name2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
PubChem CID87757114
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
SMILESCCOC(CC)Oc1ccc(C=CC=Cc2ccc(OC(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1
InChIInChI=1S/C33H38O4/c1-5-32(35-6-2)36-30-19-15-26(16-20-30)9-7-8-10-27-17-21-31(22-18-27)37-33(3,4)25-29-13-11-28(12-14-29)23-24-34/h7-24,32,34H,5-6,25H2,1-4H3
InChIKeyXWPRMUAKKGBZAJ-UHFFFAOYSA-N
XLogP8.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?
The IUPAC name of 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol (CID 87757114) is 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol.
What is the SMILES notation for 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?
The canonical SMILES for 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol is CCOC(CC)Oc1ccc(C=CC=Cc2ccc(OC(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?
The InChIKey is XWPRMUAKKGBZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O4/c1-5-32(35-6-2)36-30-19-15-26(16-20-30)9-7-8-10-27-17-21-31(22-18-27)37-33(3,4)25-29-13-11-28(12-14-29)23-24-34/h7-24,32,34H,5-6,25H2,1-4H3.
What are the key properties of 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?
2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol has a molecular weight of 498.66 g/mol, XLogP of 8.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol is sourced from PubChem (CID 87757114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).