4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene

C20H22O2 — CID 89319080

IUPAC4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene
SMILESC=C(/C=C/c1ccc(OCc2ccccc2)c(C)c1)OCC
InChIInChI=1S/C20H22O2/c1-4-21-17(3)10-11-18-12-13-20(16(2)14-18)22-15-19-8-6-5-7-9-19/h5-14H,3-4,15H2,1-2H3/b11-10+
InChIKeyAYLYBZJOWSEKMP-ZHACJKMWSA-N
MW294.39 g/mol
LogP5.14
Rot. Bonds7

About 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene

4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene (PubChem CID 89319080) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene.

Molecular Properties

Compound Name4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene
PubChem CID89319080
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene
SMILESC=C(/C=C/c1ccc(OCc2ccccc2)c(C)c1)OCC
InChIInChI=1S/C20H22O2/c1-4-21-17(3)10-11-18-12-13-20(16(2)14-18)22-15-19-8-6-5-7-9-19/h5-14H,3-4,15H2,1-2H3/b11-10+
InChIKeyAYLYBZJOWSEKMP-ZHACJKMWSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-fluoro-1-phenylmethoxybenzene
CID 89319085
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
CID 173269771
1-ethoxy-2-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
CID 90367929
3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 169454327
N-[2,2-dimethyl-5-[(E)-2-(3-methyl-4-phenylmethoxyphenyl)ethenyl]-1,3-dioxan-5-yl]acetamide
CID 160612318
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene?
The IUPAC name of 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene (CID 89319080) is 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene.
What is the SMILES notation for 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene?
The canonical SMILES for 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene is C=C(/C=C/c1ccc(OCc2ccccc2)c(C)c1)OCC.
What is the InChIKey of 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene?
The InChIKey is AYLYBZJOWSEKMP-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22O2/c1-4-21-17(3)10-11-18-12-13-20(16(2)14-18)22-15-19-8-6-5-7-9-19/h5-14H,3-4,15H2,1-2H3/b11-10+.
What are the key properties of 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene?
4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene has a molecular weight of 294.39 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene is sourced from PubChem (CID 89319080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).