3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one

C16H17FO3 — CID 134190517

IUPAC3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
SMILESC=CCOc1ccc2cc(CCCC)oc(=O)c2c1F
InChIInChI=1S/C16H17FO3/c1-3-5-6-12-10-11-7-8-13(19-9-4-2)15(17)14(11)16(18)20-12/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyWGRABDSMJQEUAK-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.84
Rot. Bonds6

About 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one

3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one (PubChem CID 134190517) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one.

Molecular Properties

Compound Name3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
PubChem CID134190517
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
SMILESC=CCOc1ccc2cc(CCCC)oc(=O)c2c1F
InChIInChI=1S/C16H17FO3/c1-3-5-6-12-10-11-7-8-13(19-9-4-2)15(17)14(11)16(18)20-12/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyWGRABDSMJQEUAK-UHFFFAOYSA-N
XLogP3.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.84
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

3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190509
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-7-hexoxy-3-prop-2-enylisochromen-1-one
CID 134190477
7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one
CID 134190591
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
The IUPAC name of 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one (CID 134190517) is 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one.
What is the SMILES notation for 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
The canonical SMILES for 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one is C=CCOc1ccc2cc(CCCC)oc(=O)c2c1F.
What is the InChIKey of 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
The InChIKey is WGRABDSMJQEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3/c1-3-5-6-12-10-11-7-8-13(19-9-4-2)15(17)14(11)16(18)20-12/h4,7-8,10H,2-3,5-6,9H2,1H3.
What are the key properties of 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one has a molecular weight of 276.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one is sourced from PubChem (CID 134190517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).