1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene

C22H18O — CID 141094206

IUPAC1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene
SMILESC=C/C=C/c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H18O/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)23-21-8-5-4-6-9-21/h2-17H,1H2/b7-3+
InChIKeyNGGKQCKGAXNCHE-XVNBXDOJSA-N
MW298.39 g/mol
LogP6.35
Rot. Bonds5

About 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene

1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene (PubChem CID 141094206) has the molecular formula C22H18O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene.

Molecular Properties

Compound Name1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene
PubChem CID141094206
Molecular FormulaC22H18O
Molecular Weight298.39 g/mol
Exact Mass298.14
IUPAC Name1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene
SMILESC=C/C=C/c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H18O/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)23-21-8-5-4-6-9-21/h2-17H,1H2/b7-3+
InChIKeyNGGKQCKGAXNCHE-XVNBXDOJSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,3-dienyl-4-(4-buta-1,3-dienylphenoxy)benzene
CID 73415199
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
1-phenyl-4-[(1Z,3E)-4-(4-phenylphenyl)buta-1,3-dienyl]benzene
CID 54609084
1-[(E)-but-1-enyl]-4-phenoxybenzene
CID 58787161
4-(4-phenoxyphenyl)but-3-enenitrile
CID 170800627
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
lithium;hydride;1-phenyl-4-(4-phenylphenoxy)benzene
CID 175041898
1-fluoro-4-(4-phenoxyphenyl)benzene
CID 163618291
(1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal
CID 161398149

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene?
The IUPAC name of 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene (CID 141094206) is 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene.
What is the SMILES notation for 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene?
The canonical SMILES for 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene is C=C/C=C/c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene?
The InChIKey is NGGKQCKGAXNCHE-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H18O/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)23-21-8-5-4-6-9-21/h2-17H,1H2/b7-3+.
What are the key properties of 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene?
1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene has a molecular weight of 298.39 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene is sourced from PubChem (CID 141094206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).