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

C22H31FO3 — CID 134190404

IUPAC8-fluoro-3-octyl-7-pentoxyisochromen-1-one
SMILESCCCCCCCCc1cc2ccc(OCCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C22H31FO3/c1-3-5-7-8-9-10-12-18-16-17-13-14-19(25-15-11-6-4-2)21(23)20(17)22(24)26-18/h13-14,16H,3-12,15H2,1-2H3
InChIKeySOAUBCFNPKEUCB-UHFFFAOYSA-N
MW362.49 g/mol
LogP6.40
Rot. Bonds12

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

8-fluoro-3-octyl-7-pentoxyisochromen-1-one (PubChem CID 134190404) has the molecular formula C22H31FO3 and a molecular weight of 362.49 g/mol. Its IUPAC name is 8-fluoro-3-octyl-7-pentoxyisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-octyl-7-pentoxyisochromen-1-one
PubChem CID134190404
Molecular FormulaC22H31FO3
Molecular Weight362.49 g/mol
Exact Mass362.23
IUPAC Name8-fluoro-3-octyl-7-pentoxyisochromen-1-one
SMILESCCCCCCCCc1cc2ccc(OCCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C22H31FO3/c1-3-5-7-8-9-10-12-18-16-17-13-14-19(25-15-11-6-4-2)21(23)20(17)22(24)26-18/h13-14,16H,3-12,15H2,1-2H3
InChIKeySOAUBCFNPKEUCB-UHFFFAOYSA-N
XLogP6.40
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 56.40
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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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-octyl-7-pentoxyisochromen-1-one?
The IUPAC name of 8-fluoro-3-octyl-7-pentoxyisochromen-1-one (CID 134190404) is 8-fluoro-3-octyl-7-pentoxyisochromen-1-one.
What is the SMILES notation for 8-fluoro-3-octyl-7-pentoxyisochromen-1-one?
The canonical SMILES for 8-fluoro-3-octyl-7-pentoxyisochromen-1-one is CCCCCCCCc1cc2ccc(OCCCCC)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-3-octyl-7-pentoxyisochromen-1-one?
The InChIKey is SOAUBCFNPKEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO3/c1-3-5-7-8-9-10-12-18-16-17-13-14-19(25-15-11-6-4-2)21(23)20(17)22(24)26-18/h13-14,16H,3-12,15H2,1-2H3.
What are the key properties of 8-fluoro-3-octyl-7-pentoxyisochromen-1-one?
8-fluoro-3-octyl-7-pentoxyisochromen-1-one has a molecular weight of 362.49 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-octyl-7-pentoxyisochromen-1-one is sourced from PubChem (CID 134190404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).