7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene

C23H31F3O2 — CID 134190689

IUPAC7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene
SMILESC=CCCOc1ccc2c(c1F)C(F)(F)OC(CCCCCCCCCC)=C2
InChIInChI=1S/C23H31F3O2/c1-3-5-7-8-9-10-11-12-13-19-17-18-14-15-20(27-16-6-4-2)22(24)21(18)23(25,26)28-19/h4,14-15,17H,2-3,5-13,16H2,1H3
InChIKeyNXFKHTVPCDMZAM-UHFFFAOYSA-N
MW396.49 g/mol
LogP7.73
Rot. Bonds13

About 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene

7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene (PubChem CID 134190689) has the molecular formula C23H31F3O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene.

Molecular Properties

Compound Name7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene
PubChem CID134190689
Molecular FormulaC23H31F3O2
Molecular Weight396.49 g/mol
Exact Mass396.23
IUPAC Name7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene
SMILESC=CCCOc1ccc2c(c1F)C(F)(F)OC(CCCCCCCCCC)=C2
InChIInChI=1S/C23H31F3O2/c1-3-5-7-8-9-10-11-12-13-19-17-18-14-15-20(27-16-6-4-2)22(24)21(18)23(25,26)28-19/h4,14-15,17H,2-3,5-13,16H2,1H3
InChIKeyNXFKHTVPCDMZAM-UHFFFAOYSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 57.73
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

3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene
CID 134190957
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CID 125465685
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
CID 10485782
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
8-ethoxy-4,6,6,7-tetrafluoro-3-pentylbenzo[c]chromene
CID 58687488
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
2-dodec-11-enyl-3-undecoxyoxirene
CID 140533261
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
1-dodecoxy-2,3-difluorobenzene
CID 15854521

Frequently Asked Questions

What is the IUPAC name of 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene?
The IUPAC name of 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene (CID 134190689) is 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene.
What is the SMILES notation for 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene?
The canonical SMILES for 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene is C=CCCOc1ccc2c(c1F)C(F)(F)OC(CCCCCCCCCC)=C2.
What is the InChIKey of 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene?
The InChIKey is NXFKHTVPCDMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O2/c1-3-5-7-8-9-10-11-12-13-19-17-18-14-15-20(27-16-6-4-2)22(24)21(18)23(25,26)28-19/h4,14-15,17H,2-3,5-13,16H2,1H3.
What are the key properties of 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene?
7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene has a molecular weight of 396.49 g/mol, XLogP of 7.73, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene is sourced from PubChem (CID 134190689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).