1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene

C21H28F2O2 — CID 153282625

IUPAC1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene
SMILESFc1c(OC/C=C/C2CCCC2)ccc(OCCCC2CCC2)c1F
InChIInChI=1S/C21H28F2O2/c22-20-18(24-14-4-10-16-6-1-2-7-16)12-13-19(21(20)23)25-15-5-11-17-8-3-9-17/h4,10,12-13,16-17H,1-3,5-9,11,14-15H2/b10-4+
InChIKeyBXLRUKSPSFYNEN-ONNFQVAWSA-N
MW350.45 g/mol
LogP6.05
Rot. Bonds9

About 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene

1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene (PubChem CID 153282625) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene
PubChem CID153282625
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene
SMILESFc1c(OC/C=C/C2CCCC2)ccc(OCCCC2CCC2)c1F
InChIInChI=1S/C21H28F2O2/c22-20-18(24-14-4-10-16-6-1-2-7-16)12-13-19(21(20)23)25-15-5-11-17-8-3-9-17/h4,10,12-13,16-17H,1-3,5-9,11,14-15H2/b10-4+
InChIKeyBXLRUKSPSFYNEN-ONNFQVAWSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-cyclopentylprop-2-enoxy]-4-(2-cyclopropylethoxy)-2,3-difluorobenzene
CID 153282281
1-[(E)-3-cyclobutylprop-2-enoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene
CID 153282272
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
1-(2-cyclobutylethoxy)-4-[(E)-3-cyclopropylprop-2-enoxy]-3-fluoro-2-(trifluoromethoxy)benzene
CID 153282527
1-[(E)-3-cyclobutylprop-2-enoxy]-4-[(E)-3-cyclopropylprop-2-enoxy]-3-fluoro-2-methylbenzene
CID 161461790
1-[(E)-3-cyclopentylprop-2-enoxy]-4-[(E)-3-cyclopropylprop-2-enoxy]-2-fluoro-3-(trifluoromethoxy)benzene
CID 148723204
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615
1-cyclopentyloxy-4-[(E)-3-cyclopropylprop-2-enoxy]-3-fluoro-2-(trifluoromethoxy)benzene
CID 148688040
1-(2-cyclopropylethoxy)-4-[(E)-3-cyclopropylprop-2-enyl]-2,3-difluorobenzene
CID 153282371
1-cyclobutyloxy-4-[(E)-3-cyclobutylprop-2-enoxy]-2-fluoro-3-methylbenzene
CID 158095086
1-(cyclobutylmethoxy)-4-[(E)-4-cyclopentylbut-3-enyl]-2,3-difluorobenzene
CID 153282642

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene?
The IUPAC name of 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene (CID 153282625) is 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene is Fc1c(OC/C=C/C2CCCC2)ccc(OCCCC2CCC2)c1F.
What is the InChIKey of 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene?
The InChIKey is BXLRUKSPSFYNEN-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H28F2O2/c22-20-18(24-14-4-10-16-6-1-2-7-16)12-13-19(21(20)23)25-15-5-11-17-8-3-9-17/h4,10,12-13,16-17H,1-3,5-9,11,14-15H2/b10-4+.
What are the key properties of 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene?
1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene has a molecular weight of 350.45 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutylpropoxy)-4-[(E)-3-cyclopentylprop-2-enoxy]-2,3-difluorobenzene is sourced from PubChem (CID 153282625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).