1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene

C36H36O3 — CID 15531172

IUPAC1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
SMILESC(=C/c1ccccc1)\COCc1cc(COC/C=C/c2ccccc2)cc(COC/C=C/c2ccccc2)c1
InChIInChI=1S/C36H36O3/c1-4-13-31(14-5-1)19-10-22-37-28-34-25-35(29-38-23-11-20-32-15-6-2-7-16-32)27-36(26-34)30-39-24-12-21-33-17-8-3-9-18-33/h1-21,25-27H,22-24,28-30H2/b19-10+,20-11+,21-12+
InChIKeyNPUDQPDFFKWBCZ-AUCPOXKISA-N
MW516.68 g/mol
LogP8.38
Rot. Bonds15

About 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene

1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene (PubChem CID 15531172) has the molecular formula C36H36O3 and a molecular weight of 516.68 g/mol. Its IUPAC name is 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
PubChem CID15531172
Molecular FormulaC36H36O3
Molecular Weight516.68 g/mol
Exact Mass516.27
IUPAC Name1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
SMILESC(=C/c1ccccc1)\COCc1cc(COC/C=C/c2ccccc2)cc(COC/C=C/c2ccccc2)c1
InChIInChI=1S/C36H36O3/c1-4-13-31(14-5-1)19-10-22-37-28-34-25-35(29-38-23-11-20-32-15-6-2-7-16-32)27-36(26-34)30-39-24-12-21-33-17-8-3-9-18-33/h1-21,25-27H,22-24,28-30H2/b19-10+,20-11+,21-12+
InChIKeyNPUDQPDFFKWBCZ-AUCPOXKISA-N
XLogP8.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-5-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 175119653
1-iodo-4-(3-phenylprop-2-enoxymethyl)benzene
CID 77070500
1-fluoro-4-[(E)-3-phenylmethoxyprop-1-enyl]benzene
CID 11579619
3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine
CID 104809756
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
CID 135085265
1-[4-[(E)-3-phenylmethoxyprop-1-enyl]phenyl]ethanone
CID 11230907
2-[(Z)-3-phenylprop-2-enoxy]ethanol
CID 11679907
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene
CID 10919097
2,6-dimethoxy-4-(3-phenylmethoxyprop-1-enyl)phenol
CID 73182651

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
The IUPAC name of 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene (CID 15531172) is 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene.
What is the SMILES notation for 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
The canonical SMILES for 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene is C(=C/c1ccccc1)\COCc1cc(COC/C=C/c2ccccc2)cc(COC/C=C/c2ccccc2)c1.
What is the InChIKey of 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
The InChIKey is NPUDQPDFFKWBCZ-AUCPOXKISA-N. The full InChI is InChI=1S/C36H36O3/c1-4-13-31(14-5-1)19-10-22-37-28-34-25-35(29-38-23-11-20-32-15-6-2-7-16-32)27-36(26-34)30-39-24-12-21-33-17-8-3-9-18-33/h1-21,25-27H,22-24,28-30H2/b19-10+,20-11+,21-12+.
What are the key properties of 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene has a molecular weight of 516.68 g/mol, XLogP of 8.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene is sourced from PubChem (CID 15531172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).