8-fluoro-3-pentoxy-7-propoxyisochromen-1-one

C17H21FO4 — CID 134190614

IUPAC8-fluoro-3-pentoxy-7-propoxyisochromen-1-one
SMILESCCCCCOc1cc2ccc(OCCC)c(F)c2c(=O)o1
InChIInChI=1S/C17H21FO4/c1-3-5-6-10-21-14-11-12-7-8-13(20-9-4-2)16(18)15(12)17(19)22-14/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyKRMQGMAQPSKVJU-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.29
Rot. Bonds8

About 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one

8-fluoro-3-pentoxy-7-propoxyisochromen-1-one (PubChem CID 134190614) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-pentoxy-7-propoxyisochromen-1-one
PubChem CID134190614
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name8-fluoro-3-pentoxy-7-propoxyisochromen-1-one
SMILESCCCCCOc1cc2ccc(OCCC)c(F)c2c(=O)o1
InChIInChI=1S/C17H21FO4/c1-3-5-6-10-21-14-11-12-7-8-13(20-9-4-2)16(18)15(12)17(19)22-14/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyKRMQGMAQPSKVJU-UHFFFAOYSA-N
XLogP4.29
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-3-methyl-7-nonoxyisochromen-1-one
CID 134190444
8-fluoro-7-hexoxy-3-methylisochromen-1-one
CID 134190406
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
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
8-fluoro-7-hexoxy-3-prop-2-enylisochromen-1-one
CID 134190477

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one?
The IUPAC name of 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one (CID 134190614) is 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one.
What is the SMILES notation for 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one?
The canonical SMILES for 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one is CCCCCOc1cc2ccc(OCCC)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one?
The InChIKey is KRMQGMAQPSKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4/c1-3-5-6-10-21-14-11-12-7-8-13(20-9-4-2)16(18)15(12)17(19)22-14/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one?
8-fluoro-3-pentoxy-7-propoxyisochromen-1-one has a molecular weight of 308.35 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-pentoxy-7-propoxyisochromen-1-one is sourced from PubChem (CID 134190614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).