1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene

C21H26O — CID 163706306

IUPAC1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
SMILESCCCCCCOc1ccc(/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O/c1-3-4-5-6-17-22-21-15-13-20(14-16-21)12-11-19-9-7-18(2)8-10-19/h7-16H,3-6,17H2,1-2H3/b12-11+
InChIKeyLYUSLSLMWBXLRO-VAWYXSNFSA-N
MW294.44 g/mol
LogP6.12
Rot. Bonds8

About 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene

1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene (PubChem CID 163706306) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
PubChem CID163706306
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
SMILESCCCCCCOc1ccc(/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O/c1-3-4-5-6-17-22-21-15-13-20(14-16-21)12-11-19-9-7-18(2)8-10-19/h7-16H,3-6,17H2,1-2H3/b12-11+
InChIKeyLYUSLSLMWBXLRO-VAWYXSNFSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The IUPAC name of 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene (CID 163706306) is 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The canonical SMILES for 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene is CCCCCCOc1ccc(/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The InChIKey is LYUSLSLMWBXLRO-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26O/c1-3-4-5-6-17-22-21-15-13-20(14-16-21)12-11-19-9-7-18(2)8-10-19/h7-16H,3-6,17H2,1-2H3/b12-11+.
What are the key properties of 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene?
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene has a molecular weight of 294.44 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene is sourced from PubChem (CID 163706306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).