3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one

C26H31FO2 — CID 134190866

IUPAC3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
SMILESCCCCCc1ccc(CCc2ccc3cc(CCCC)oc(=O)c3c2F)cc1
InChIInChI=1S/C26H31FO2/c1-3-5-7-8-19-10-12-20(13-11-19)14-15-21-16-17-22-18-23(9-6-4-2)29-26(28)24(22)25(21)27/h10-13,16-18H,3-9,14-15H2,1-2H3
InChIKeyKJAIEIPBDIIYJX-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.79
Rot. Bonds10

About 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one

3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one (PubChem CID 134190866) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one.

Molecular Properties

Compound Name3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
PubChem CID134190866
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
SMILESCCCCCc1ccc(CCc2ccc3cc(CCCC)oc(=O)c3c2F)cc1
InChIInChI=1S/C26H31FO2/c1-3-5-7-8-19-10-12-20(13-11-19)14-15-21-16-17-22-18-23(9-6-4-2)29-26(28)24(22)25(21)27/h10-13,16-18H,3-9,14-15H2,1-2H3
InChIKeyKJAIEIPBDIIYJX-UHFFFAOYSA-N
XLogP6.79
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one
CID 134190857
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
CID 134191179
8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841
3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one?
The IUPAC name of 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one (CID 134190866) is 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one.
What is the SMILES notation for 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one?
The canonical SMILES for 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one is CCCCCc1ccc(CCc2ccc3cc(CCCC)oc(=O)c3c2F)cc1.
What is the InChIKey of 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one?
The InChIKey is KJAIEIPBDIIYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO2/c1-3-5-7-8-19-10-12-20(13-11-19)14-15-21-16-17-22-18-23(9-6-4-2)29-26(28)24(22)25(21)27/h10-13,16-18H,3-9,14-15H2,1-2H3.
What are the key properties of 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one?
3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one has a molecular weight of 394.53 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one is sourced from PubChem (CID 134190866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).