4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene

C19H22F2O — CID 143612374

IUPAC4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene
SMILESC=CCCC1CCC2=C(c3ccc(OCC)c(F)c3F)C2C1
InChIInChI=1S/C19H22F2O/c1-3-5-6-12-7-8-13-15(11-12)17(13)14-9-10-16(22-4-2)19(21)18(14)20/h3,9-10,12,15H,1,4-8,11H2,2H3
InChIKeyOSHSEMXOWIEDSU-UHFFFAOYSA-N
MW304.38 g/mol
LogP5.51
Rot. Bonds6

About 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene

4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene (PubChem CID 143612374) has the molecular formula C19H22F2O and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene.

Molecular Properties

Compound Name4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene
PubChem CID143612374
Molecular FormulaC19H22F2O
Molecular Weight304.38 g/mol
Exact Mass304.16
IUPAC Name4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene
SMILESC=CCCC1CCC2=C(c3ccc(OCC)c(F)c3F)C2C1
InChIInChI=1S/C19H22F2O/c1-3-5-6-12-7-8-13-15(11-12)17(13)14-9-10-16(22-4-2)19(21)18(14)20/h3,9-10,12,15H,1,4-8,11H2,2H3
InChIKeyOSHSEMXOWIEDSU-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.38
LogP ≤ 55.51
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

1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535707
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
2-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967592
2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891449
(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate
CID 88552692
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene?
The IUPAC name of 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene (CID 143612374) is 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene.
What is the SMILES notation for 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene?
The canonical SMILES for 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene is C=CCCC1CCC2=C(c3ccc(OCC)c(F)c3F)C2C1.
What is the InChIKey of 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene?
The InChIKey is OSHSEMXOWIEDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O/c1-3-5-6-12-7-8-13-15(11-12)17(13)14-9-10-16(22-4-2)19(21)18(14)20/h3,9-10,12,15H,1,4-8,11H2,2H3.
What are the key properties of 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene?
4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene has a molecular weight of 304.38 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene is sourced from PubChem (CID 143612374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).