8-fluoro-7-hexoxy-3-propylisochromen-1-one

C18H23FO3 — CID 134190412

IUPAC8-fluoro-7-hexoxy-3-propylisochromen-1-one
SMILESCCCCCCOc1ccc2cc(CCC)oc(=O)c2c1F
InChIInChI=1S/C18H23FO3/c1-3-5-6-7-11-21-15-10-9-13-12-14(8-4-2)22-18(20)16(13)17(15)19/h9-10,12H,3-8,11H2,1-2H3
InChIKeyABBCKXFGYJZRPV-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.84
Rot. Bonds8

About 8-fluoro-7-hexoxy-3-propylisochromen-1-one

8-fluoro-7-hexoxy-3-propylisochromen-1-one (PubChem CID 134190412) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is 8-fluoro-7-hexoxy-3-propylisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-7-hexoxy-3-propylisochromen-1-one
PubChem CID134190412
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name8-fluoro-7-hexoxy-3-propylisochromen-1-one
SMILESCCCCCCOc1ccc2cc(CCC)oc(=O)c2c1F
InChIInChI=1S/C18H23FO3/c1-3-5-6-7-11-21-15-10-9-13-12-14(8-4-2)22-18(20)16(13)17(15)19/h9-10,12H,3-8,11H2,1-2H3
InChIKeyABBCKXFGYJZRPV-UHFFFAOYSA-N
XLogP4.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
CID 134190499
8-fluoro-7-[(E)-pent-3-enoxy]-3-undecylisochromen-1-one
CID 134190546

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-hexoxy-3-propylisochromen-1-one?
The IUPAC name of 8-fluoro-7-hexoxy-3-propylisochromen-1-one (CID 134190412) is 8-fluoro-7-hexoxy-3-propylisochromen-1-one.
What is the SMILES notation for 8-fluoro-7-hexoxy-3-propylisochromen-1-one?
The canonical SMILES for 8-fluoro-7-hexoxy-3-propylisochromen-1-one is CCCCCCOc1ccc2cc(CCC)oc(=O)c2c1F.
What is the InChIKey of 8-fluoro-7-hexoxy-3-propylisochromen-1-one?
The InChIKey is ABBCKXFGYJZRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-3-5-6-7-11-21-15-10-9-13-12-14(8-4-2)22-18(20)16(13)17(15)19/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 8-fluoro-7-hexoxy-3-propylisochromen-1-one?
8-fluoro-7-hexoxy-3-propylisochromen-1-one has a molecular weight of 306.38 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-hexoxy-3-propylisochromen-1-one is sourced from PubChem (CID 134190412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).