(4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol

C28H28O4 — CID 87969654

IUPAC(4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol
SMILESC=Cc1ccc(C(O)Oc2ccc(C=CC=Cc3ccc(OC(C)OC)cc3)cc2)cc1
InChIInChI=1S/C28H28O4/c1-4-22-9-15-25(16-10-22)28(29)32-27-19-13-24(14-20-27)8-6-5-7-23-11-17-26(18-12-23)31-21(2)30-3/h4-21,28-29H,1H2,2-3H3
InChIKeyDCGXKTHMTZJDDB-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.50
Rot. Bonds10

About (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol

(4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol (PubChem CID 87969654) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol.

Molecular Properties

Compound Name(4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol
PubChem CID87969654
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name(4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol
SMILESC=Cc1ccc(C(O)Oc2ccc(C=CC=Cc3ccc(OC(C)OC)cc3)cc2)cc1
InChIInChI=1S/C28H28O4/c1-4-22-9-15-25(16-10-22)28(29)32-27-19-13-24(14-20-27)8-6-5-7-23-11-17-26(18-12-23)31-21(2)30-3/h4-21,28-29H,1H2,2-3H3
InChIKeyDCGXKTHMTZJDDB-UHFFFAOYSA-N
XLogP6.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol?
The IUPAC name of (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol (CID 87969654) is (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol.
What is the SMILES notation for (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol?
The canonical SMILES for (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol is C=Cc1ccc(C(O)Oc2ccc(C=CC=Cc3ccc(OC(C)OC)cc3)cc2)cc1.
What is the InChIKey of (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol?
The InChIKey is DCGXKTHMTZJDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-4-22-9-15-25(16-10-22)28(29)32-27-19-13-24(14-20-27)8-6-5-7-23-11-17-26(18-12-23)31-21(2)30-3/h4-21,28-29H,1H2,2-3H3.
What are the key properties of (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol?
(4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol has a molecular weight of 428.53 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol is sourced from PubChem (CID 87969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).