8-fluoro-3-heptyl-7-pentoxyisochromen-1-one

C21H29FO3 — CID 134190400

IUPAC8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
SMILESCCCCCCCc1cc2ccc(OCCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C21H29FO3/c1-3-5-7-8-9-11-17-15-16-12-13-18(24-14-10-6-4-2)20(22)19(16)21(23)25-17/h12-13,15H,3-11,14H2,1-2H3
InChIKeyNVYJROHATKNSSU-UHFFFAOYSA-N
MW348.46 g/mol
LogP6.01
Rot. Bonds11

About 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one

8-fluoro-3-heptyl-7-pentoxyisochromen-1-one (PubChem CID 134190400) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
PubChem CID134190400
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
SMILESCCCCCCCc1cc2ccc(OCCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C21H29FO3/c1-3-5-7-8-9-11-17-15-16-12-13-18(24-14-10-6-4-2)20(22)19(16)21(23)25-17/h12-13,15H,3-11,14H2,1-2H3
InChIKeyNVYJROHATKNSSU-UHFFFAOYSA-N
XLogP6.01
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 56.01
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
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-propylisochromen-1-one
CID 134190412
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one?
The IUPAC name of 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one (CID 134190400) is 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one.
What is the SMILES notation for 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one?
The canonical SMILES for 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one is CCCCCCCc1cc2ccc(OCCCCC)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one?
The InChIKey is NVYJROHATKNSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO3/c1-3-5-7-8-9-11-17-15-16-12-13-18(24-14-10-6-4-2)20(22)19(16)21(23)25-17/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one?
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one has a molecular weight of 348.46 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-heptyl-7-pentoxyisochromen-1-one is sourced from PubChem (CID 134190400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).