5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene

C21H26O4 — CID 86208123

IUPAC5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
SMILESCCCCOc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26O4/c1-5-6-13-25-18-11-9-16(10-12-18)7-8-17-14-19(22-2)21(24-4)20(15-17)23-3/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyDTZKENQMRXFQEC-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.06
Rot. Bonds9

About 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene

5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene (PubChem CID 86208123) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
PubChem CID86208123
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
SMILESCCCCOc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26O4/c1-5-6-13-25-18-11-9-16(10-12-18)7-8-17-14-19(22-2)21(24-4)20(15-17)23-3/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyDTZKENQMRXFQEC-UHFFFAOYSA-N
XLogP5.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene
CID 144857589
3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
5-[(Z)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 137454170
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
1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-N-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]aniline
CID 77387181
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene (CID 86208123) is 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene is CCCCOc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene?
The InChIKey is DTZKENQMRXFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-5-6-13-25-18-11-9-16(10-12-18)7-8-17-14-19(22-2)21(24-4)20(15-17)23-3/h7-12,14-15H,5-6,13H2,1-4H3.
What are the key properties of 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene?
5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene has a molecular weight of 342.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 86208123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).