3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one

C24H25FO3 — CID 134190782

IUPAC3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one
SMILESC=CCCc1ccc(CCc2cc3ccc(OCCC)c(F)c3c(=O)o2)cc1
InChIInChI=1S/C24H25FO3/c1-3-5-6-17-7-9-18(10-8-17)11-13-20-16-19-12-14-21(27-15-4-2)23(25)22(19)24(26)28-20/h3,7-10,12,14,16H,1,4-6,11,13,15H2,2H3
InChIKeyNNOAPAXIYJYSPG-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.62
Rot. Bonds9

About 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one

3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one (PubChem CID 134190782) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one.

Molecular Properties

Compound Name3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one
PubChem CID134190782
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one
SMILESC=CCCc1ccc(CCc2cc3ccc(OCCC)c(F)c3c(=O)o2)cc1
InChIInChI=1S/C24H25FO3/c1-3-5-6-17-7-9-18(10-8-17)11-13-20-16-19-12-14-21(27-15-4-2)23(25)22(19)24(26)28-20/h3,7-10,12,14,16H,1,4-6,11,13,15H2,2H3
InChIKeyNNOAPAXIYJYSPG-UHFFFAOYSA-N
XLogP5.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-3-prop-2-enyl-7-propoxyisochromen-1-one
CID 134190466
7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one
CID 134190591
3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190517
8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one
CID 134191016
8-fluoro-7-hexoxy-3-prop-2-enylisochromen-1-one
CID 134190477
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
CID 134190562

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one?
The IUPAC name of 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one (CID 134190782) is 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one.
What is the SMILES notation for 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one?
The canonical SMILES for 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one is C=CCCc1ccc(CCc2cc3ccc(OCCC)c(F)c3c(=O)o2)cc1.
What is the InChIKey of 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one?
The InChIKey is NNOAPAXIYJYSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3/c1-3-5-6-17-7-9-18(10-8-17)11-13-20-16-19-12-14-21(27-15-4-2)23(25)22(19)24(26)28-20/h3,7-10,12,14,16H,1,4-6,11,13,15H2,2H3.
What are the key properties of 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one?
3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one has a molecular weight of 380.46 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one is sourced from PubChem (CID 134190782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).