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

C14H13FO3 — CID 134190509

IUPAC3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
SMILESC=CCOc1ccc2cc(CC)oc(=O)c2c1F
InChIInChI=1S/C14H13FO3/c1-3-7-17-11-6-5-9-8-10(4-2)18-14(16)12(9)13(11)15/h3,5-6,8H,1,4,7H2,2H3
InChIKeyFQRVUGTZUAQSKY-UHFFFAOYSA-N
MW248.25 g/mol
LogP3.06
Rot. Bonds4

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

3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one (PubChem CID 134190509) has the molecular formula C14H13FO3 and a molecular weight of 248.25 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one.

Molecular Properties

Compound Name3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
PubChem CID134190509
Molecular FormulaC14H13FO3
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Name3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
SMILESC=CCOc1ccc2cc(CC)oc(=O)c2c1F
InChIInChI=1S/C14H13FO3/c1-3-7-17-11-6-5-9-8-10(4-2)18-14(16)12(9)13(11)15/h3,5-6,8H,1,4,7H2,2H3
InChIKeyFQRVUGTZUAQSKY-UHFFFAOYSA-N
XLogP3.06
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
The IUPAC name of 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one (CID 134190509) is 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one.
What is the SMILES notation for 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
The canonical SMILES for 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one is C=CCOc1ccc2cc(CC)oc(=O)c2c1F.
What is the InChIKey of 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
The InChIKey is FQRVUGTZUAQSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3/c1-3-7-17-11-6-5-9-8-10(4-2)18-14(16)12(9)13(11)15/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one?
3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one has a molecular weight of 248.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-fluoro-7-prop-2-enoxyisochromen-1-one is sourced from PubChem (CID 134190509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).