7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one

C18H21FO4 — CID 134190591

IUPAC7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one
SMILESC=CCCOc1ccc2cc(CCCOCC)oc(=O)c2c1F
InChIInChI=1S/C18H21FO4/c1-3-5-11-22-15-9-8-13-12-14(7-6-10-21-4-2)23-18(20)16(13)17(15)19/h3,8-9,12H,1,4-7,10-11H2,2H3
InChIKeyPIFRHXXIDJLAKK-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.86
Rot. Bonds9

About 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one

7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one (PubChem CID 134190591) has the molecular formula C18H21FO4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one.

Molecular Properties

Compound Name7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one
PubChem CID134190591
Molecular FormulaC18H21FO4
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one
SMILESC=CCCOc1ccc2cc(CCCOCC)oc(=O)c2c1F
InChIInChI=1S/C18H21FO4/c1-3-5-11-22-15-9-8-13-12-14(7-6-10-21-4-2)23-18(20)16(13)17(15)19/h3,8-9,12H,1,4-7,10-11H2,2H3
InChIKeyPIFRHXXIDJLAKK-UHFFFAOYSA-N
XLogP3.86
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190517
3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one
CID 134190782
8-fluoro-7-[(E)-pent-3-enoxy]-3-pentylisochromen-1-one
CID 134190523
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-7-[(E)-pent-3-enoxy]-3-undecylisochromen-1-one
CID 134190546
8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one
CID 134190535
8-fluoro-3-prop-2-enyl-7-propoxyisochromen-1-one
CID 134190466

Frequently Asked Questions

What is the IUPAC name of 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one?
The IUPAC name of 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one (CID 134190591) is 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one.
What is the SMILES notation for 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one?
The canonical SMILES for 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one is C=CCCOc1ccc2cc(CCCOCC)oc(=O)c2c1F.
What is the InChIKey of 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one?
The InChIKey is PIFRHXXIDJLAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO4/c1-3-5-11-22-15-9-8-13-12-14(7-6-10-21-4-2)23-18(20)16(13)17(15)19/h3,8-9,12H,1,4-7,10-11H2,2H3.
What are the key properties of 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one?
7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one has a molecular weight of 320.36 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one is sourced from PubChem (CID 134190591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).