8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one

C36H43FO2 — CID 134191179

IUPAC8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
SMILESCCCCCCCCc1cc2ccc(-c3ccc(-c4ccc(CCCCCCC)cc4)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C36H43FO2/c1-3-5-7-9-11-13-15-32-26-31-24-25-33(35(37)34(31)36(38)39-32)30-22-20-29(21-23-30)28-18-16-27(17-19-28)14-12-10-8-6-4-2/h16-26H,3-15H2,1-2H3
InChIKeyTYXGRGIHXDKAIE-UHFFFAOYSA-N
MW526.74 g/mol
LogP10.68
Rot. Bonds15

About 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one

8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one (PubChem CID 134191179) has the molecular formula C36H43FO2 and a molecular weight of 526.74 g/mol. Its IUPAC name is 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
PubChem CID134191179
Molecular FormulaC36H43FO2
Molecular Weight526.74 g/mol
Exact Mass526.32
IUPAC Name8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
SMILESCCCCCCCCc1cc2ccc(-c3ccc(-c4ccc(CCCCCCC)cc4)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C36H43FO2/c1-3-5-7-9-11-13-15-32-26-31-24-25-33(35(37)34(31)36(38)39-32)30-22-20-29(21-23-30)28-18-16-27(17-19-28)14-12-10-8-6-4-2/h16-26H,3-15H2,1-2H3
InChIKeyTYXGRGIHXDKAIE-UHFFFAOYSA-N
XLogP10.68
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 510.68
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-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one
CID 134191167
3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
CID 134190866
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
(4-propylphenyl) 8-fluoro-1-oxo-3-pentylisochromene-7-carboxylate
CID 134191058
8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one
CID 134190857

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one?
The IUPAC name of 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one (CID 134191179) is 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one.
What is the SMILES notation for 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one?
The canonical SMILES for 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one is CCCCCCCCc1cc2ccc(-c3ccc(-c4ccc(CCCCCCC)cc4)cc3)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one?
The InChIKey is TYXGRGIHXDKAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FO2/c1-3-5-7-9-11-13-15-32-26-31-24-25-33(35(37)34(31)36(38)39-32)30-22-20-29(21-23-30)28-18-16-27(17-19-28)14-12-10-8-6-4-2/h16-26H,3-15H2,1-2H3.
What are the key properties of 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one?
8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one has a molecular weight of 526.74 g/mol, XLogP of 10.68, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one is sourced from PubChem (CID 134191179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).