5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene

C21H26O3 — CID 144857589

IUPAC5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene
SMILESCCCCOc1ccc(/C=C/c2cc(C)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26O3/c1-5-6-13-24-19-11-9-17(10-12-19)7-8-18-14-16(2)21(23-4)20(15-18)22-3/h7-12,14-15H,5-6,13H2,1-4H3/b8-7+
InChIKeyZVTUUALAMGGYNT-BQYQJAHWSA-N
MW326.44 g/mol
LogP5.36
Rot. Bonds8

About 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene

5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene (PubChem CID 144857589) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene.

Molecular Properties

Compound Name5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene
PubChem CID144857589
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene
SMILESCCCCOc1ccc(/C=C/c2cc(C)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26O3/c1-5-6-13-24-19-11-9-17(10-12-19)7-8-18-14-16(2)21(23-4)20(15-18)22-3/h7-12,14-15H,5-6,13H2,1-4H3/b8-7+
InChIKeyZVTUUALAMGGYNT-BQYQJAHWSA-N
XLogP5.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
2-butoxy-1,4-dimethoxy-3,5-dimethylbenzene
CID 10633685
3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
2-[8-(2,6-dimethoxyphenoxy)octoxy]-5-[(E)-2-[4-[(E)-2-[4-[8-[4-[(E)-2-[4-[(E)-2-[4-[8-(2,6-dimethoxyphenoxy)octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,6-dimethoxyphenoxy]octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-dimethoxybenzene
CID 101038496
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098
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
1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
CID 86600085
2-[8-(2,6-dimethoxyphenyl)octoxy]-5-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[8-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[8-(2,6-dimethoxyphenyl)octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,6-dimethoxyphenoxy]octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-1,3-dimethoxybenzene
CID 101038495
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene?
The IUPAC name of 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene (CID 144857589) is 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene.
What is the SMILES notation for 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene?
The canonical SMILES for 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene is CCCCOc1ccc(/C=C/c2cc(C)c(OC)c(OC)c2)cc1.
What is the InChIKey of 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene?
The InChIKey is ZVTUUALAMGGYNT-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26O3/c1-5-6-13-24-19-11-9-17(10-12-19)7-8-18-14-16(2)21(23-4)20(15-18)22-3/h7-12,14-15H,5-6,13H2,1-4H3/b8-7+.
What are the key properties of 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene?
5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene has a molecular weight of 326.44 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene is sourced from PubChem (CID 144857589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).