1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene

C21H24O2 — CID 57415580

IUPAC1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
SMILESCOc1cc(/C=C/c2ccccc2)c(CC=C(C)C)c(OC)c1
InChIInChI=1S/C21H24O2/c1-16(2)10-13-20-18(12-11-17-8-6-5-7-9-17)14-19(22-3)15-21(20)23-4/h5-12,14-15H,13H2,1-4H3/b12-11+
InChIKeyANBISURJLGIRCT-VAWYXSNFSA-N
MW308.42 g/mol
LogP5.38
Rot. Bonds6

About 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene

1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene (PubChem CID 57415580) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
PubChem CID57415580
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
SMILESCOc1cc(/C=C/c2ccccc2)c(CC=C(C)C)c(OC)c1
InChIInChI=1S/C21H24O2/c1-16(2)10-13-20-18(12-11-17-8-6-5-7-9-17)14-19(22-3)15-21(20)23-4/h5-12,14-15H,13H2,1-4H3/b12-11+
InChIKeyANBISURJLGIRCT-VAWYXSNFSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene (CID 57415580) is 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene is COc1cc(/C=C/c2ccccc2)c(CC=C(C)C)c(OC)c1.
What is the InChIKey of 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene?
The InChIKey is ANBISURJLGIRCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24O2/c1-16(2)10-13-20-18(12-11-17-8-6-5-7-9-17)14-19(22-3)15-21(20)23-4/h5-12,14-15H,13H2,1-4H3/b12-11+.
What are the key properties of 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene?
1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene has a molecular weight of 308.42 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 57415580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).