3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran

C21H20O — CID 134900679

IUPAC3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran
SMILESC=CCc1oc2ccccc2c1C/C(C)=C/c1ccccc1
InChIInChI=1S/C21H20O/c1-3-9-20-19(18-12-7-8-13-21(18)22-20)15-16(2)14-17-10-5-4-6-11-17/h3-8,10-14H,1,9,15H2,2H3/b16-14+
InChIKeyFRGQVKKIZKEVCG-JQIJEIRASA-N
MW288.39 g/mol
LogP5.81
Rot. Bonds5

About 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran

3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran (PubChem CID 134900679) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran.

Molecular Properties

Compound Name3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran
PubChem CID134900679
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran
SMILESC=CCc1oc2ccccc2c1C/C(C)=C/c1ccccc1
InChIInChI=1S/C21H20O/c1-3-9-20-19(18-12-7-8-13-21(18)22-20)15-16(2)14-17-10-5-4-6-11-17/h3-8,10-14H,1,9,15H2,2H3/b16-14+
InChIKeyFRGQVKKIZKEVCG-JQIJEIRASA-N
XLogP5.81
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1Z)-2-methylpenta-1,4-dienyl]benzene
CID 14247244
2-(2-phenylethyl)-3-prop-2-enyl-1-benzofuran
CID 101375091
(2-methyl-3-phenylprop-1-enyl)benzene
CID 15841501
2-phenyl-3-prop-2-enyl-1-benzofuran
CID 15441762
(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid
CID 70452250
[(E)-3-bromo-2-methylprop-1-enyl]benzene
CID 10910824
4-prop-2-enylchromen-2-one
CID 87576645
3-prop-2-enyldibenzofuran-4-ol
CID 59860896
[2-[(E)-2-phenylethenyl]-1-benzofuran-3-yl]methanol
CID 11265190
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-prop-2-enylxanthen-9-one
CID 19102968
2-methyl-3-(2-prop-2-enylphenyl)prop-2-enoic acid
CID 67283763

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran?
The IUPAC name of 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran (CID 134900679) is 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran.
What is the SMILES notation for 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran?
The canonical SMILES for 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran is C=CCc1oc2ccccc2c1C/C(C)=C/c1ccccc1.
What is the InChIKey of 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran?
The InChIKey is FRGQVKKIZKEVCG-JQIJEIRASA-N. The full InChI is InChI=1S/C21H20O/c1-3-9-20-19(18-12-7-8-13-21(18)22-20)15-16(2)14-17-10-5-4-6-11-17/h3-8,10-14H,1,9,15H2,2H3/b16-14+.
What are the key properties of 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran?
3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran has a molecular weight of 288.39 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methyl-3-phenylprop-2-enyl]-2-prop-2-enyl-1-benzofuran is sourced from PubChem (CID 134900679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).