2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene

C22H28O — CID 170925492

IUPAC2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C)cc1-c1ccc(OCCCCCC)cc1
InChIInChI=1S/C22H28O/c1-4-6-7-8-16-23-21-14-12-20(13-15-21)22-17-18(3)10-11-19(22)9-5-2/h5,9-15,17H,4,6-8,16H2,1-3H3/b9-5+
InChIKeyHTHINLSXXLEQRK-WEVVVXLNSA-N
MW308.47 g/mol
LogP6.65
Rot. Bonds8

About 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene

2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene (PubChem CID 170925492) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene
PubChem CID170925492
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C)cc1-c1ccc(OCCCCCC)cc1
InChIInChI=1S/C22H28O/c1-4-6-7-8-16-23-21-14-12-20(13-15-21)22-17-18(3)10-11-19(22)9-5-2/h5,9-15,17H,4,6-8,16H2,1-3H3/b9-5+
InChIKeyHTHINLSXXLEQRK-WEVVVXLNSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160801660
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
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-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene?
The IUPAC name of 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene (CID 170925492) is 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene is C/C=C/c1ccc(C)cc1-c1ccc(OCCCCCC)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene?
The InChIKey is HTHINLSXXLEQRK-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H28O/c1-4-6-7-8-16-23-21-14-12-20(13-15-21)22-17-18(3)10-11-19(22)9-5-2/h5,9-15,17H,4,6-8,16H2,1-3H3/b9-5+.
What are the key properties of 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene?
2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene has a molecular weight of 308.47 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 170925492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).