ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene

C30H32O — CID 68610862

IUPACethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene
SMILESCC1(C/C=C/c2ccccc2)CC=c2ccc3cccc4ccc1c2c43.CCOCC
InChIInChI=1S/C26H22.C4H10O/c1-26(17-6-9-19-7-3-2-4-8-19)18-16-22-13-12-20-10-5-11-21-14-15-23(26)25(22)24(20)21;1-3-5-4-2/h2-16H,17-18H2,1H3;3-4H2,1-2H3/b9-6+;
InChIKeyXFOUKJCODOCDDM-MLBSPLJJSA-N
MW408.59 g/mol
LogP7.30
Rot. Bonds5

About ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene

ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene (PubChem CID 68610862) has the molecular formula C30H32O and a molecular weight of 408.59 g/mol. Its IUPAC name is ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene.

Molecular Properties

Compound Nameethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene
PubChem CID68610862
Molecular FormulaC30H32O
Molecular Weight408.59 g/mol
Exact Mass408.25
IUPAC Nameethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene
SMILESCC1(C/C=C/c2ccccc2)CC=c2ccc3cccc4ccc1c2c43.CCOCC
InChIInChI=1S/C26H22.C4H10O/c1-26(17-6-9-19-7-3-2-4-8-19)18-16-22-13-12-20-10-5-11-21-14-15-23(26)25(22)24(20)21;1-3-5-4-2/h2-16H,17-18H2,1H3;3-4H2,1-2H3/b9-6+;
InChIKeyXFOUKJCODOCDDM-MLBSPLJJSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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azane;propane;pyrene
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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene?
The IUPAC name of ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene (CID 68610862) is ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene.
What is the SMILES notation for ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene?
The canonical SMILES for ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene is CC1(C/C=C/c2ccccc2)CC=c2ccc3cccc4ccc1c2c43.CCOCC.
What is the InChIKey of ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene?
The InChIKey is XFOUKJCODOCDDM-MLBSPLJJSA-N. The full InChI is InChI=1S/C26H22.C4H10O/c1-26(17-6-9-19-7-3-2-4-8-19)18-16-22-13-12-20-10-5-11-21-14-15-23(26)25(22)24(20)21;1-3-5-4-2/h2-16H,17-18H2,1H3;3-4H2,1-2H3/b9-6+;.
What are the key properties of ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene?
ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene has a molecular weight of 408.59 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;1-methyl-1-[(E)-3-phenylprop-2-enyl]-2H-pyrene is sourced from PubChem (CID 68610862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).