6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one

C23H28O2 — CID 155630432

IUPAC6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one
SMILESCCCCCC(c1ccc(CC)cc1)c1ccc2c(c1)C(=O)COC2
InChIInChI=1S/C23H28O2/c1-3-5-6-7-21(18-10-8-17(4-2)9-11-18)19-12-13-20-15-25-16-23(24)22(20)14-19/h8-14,21H,3-7,15-16H2,1-2H3
InChIKeyXUZFUXKBMNTQIJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.67
Rot. Bonds7

About 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one

6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one (PubChem CID 155630432) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one.

Molecular Properties

Compound Name6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one
PubChem CID155630432
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one
SMILESCCCCCC(c1ccc(CC)cc1)c1ccc2c(c1)C(=O)COC2
InChIInChI=1S/C23H28O2/c1-3-5-6-7-21(18-10-8-17(4-2)9-11-18)19-12-13-20-15-25-16-23(24)22(20)14-19/h8-14,21H,3-7,15-16H2,1-2H3
InChIKeyXUZFUXKBMNTQIJ-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one?
The IUPAC name of 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one (CID 155630432) is 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one.
What is the SMILES notation for 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one?
The canonical SMILES for 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one is CCCCCC(c1ccc(CC)cc1)c1ccc2c(c1)C(=O)COC2.
What is the InChIKey of 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one?
The InChIKey is XUZFUXKBMNTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-5-6-7-21(18-10-8-17(4-2)9-11-18)19-12-13-20-15-25-16-23(24)22(20)14-19/h8-14,21H,3-7,15-16H2,1-2H3.
What are the key properties of 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one?
6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one has a molecular weight of 336.48 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-ethylphenyl)hexyl]-1H-isochromen-4-one is sourced from PubChem (CID 155630432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).