4-pentyl-7-phenyl-1,3-benzodioxol-2-one

C18H18O3 — CID 140702855

IUPAC4-pentyl-7-phenyl-1,3-benzodioxol-2-one
SMILESCCCCCc1ccc(-c2ccccc2)c2oc(=O)oc12
InChIInChI=1S/C18H18O3/c1-2-3-5-10-14-11-12-15(13-8-6-4-7-9-13)17-16(14)20-18(19)21-17/h4,6-9,11-12H,2-3,5,10H2,1H3
InChIKeyAMYOAMZNIDYXFW-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.79
Rot. Bonds5

About 4-pentyl-7-phenyl-1,3-benzodioxol-2-one

4-pentyl-7-phenyl-1,3-benzodioxol-2-one (PubChem CID 140702855) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-pentyl-7-phenyl-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name4-pentyl-7-phenyl-1,3-benzodioxol-2-one
PubChem CID140702855
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-pentyl-7-phenyl-1,3-benzodioxol-2-one
SMILESCCCCCc1ccc(-c2ccccc2)c2oc(=O)oc12
InChIInChI=1S/C18H18O3/c1-2-3-5-10-14-11-12-15(13-8-6-4-7-9-13)17-16(14)20-18(19)21-17/h4,6-9,11-12H,2-3,5,10H2,1H3
InChIKeyAMYOAMZNIDYXFW-UHFFFAOYSA-N
XLogP4.79
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.79
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

4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
CID 140702854
6-hexyl-3-phenylpyran-2-one
CID 102223315
gold;1-pentyl-2-phenylbenzene
CID 174945702
2-bromo-3-fluoro-1-pentyl-4-phenylbenzene
CID 23127891
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
1-hexyl-2,3-diphenylbenzene
CID 54065322
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
3-hexyl-6-(2-phenylphenyl)phthalaldehyde
CID 154432223
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
CID 19007996
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-pentyl-8-(4-propylphenyl)chromen-2-one
CID 91339794

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-7-phenyl-1,3-benzodioxol-2-one?
The IUPAC name of 4-pentyl-7-phenyl-1,3-benzodioxol-2-one (CID 140702855) is 4-pentyl-7-phenyl-1,3-benzodioxol-2-one.
What is the SMILES notation for 4-pentyl-7-phenyl-1,3-benzodioxol-2-one?
The canonical SMILES for 4-pentyl-7-phenyl-1,3-benzodioxol-2-one is CCCCCc1ccc(-c2ccccc2)c2oc(=O)oc12.
What is the InChIKey of 4-pentyl-7-phenyl-1,3-benzodioxol-2-one?
The InChIKey is AMYOAMZNIDYXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-3-5-10-14-11-12-15(13-8-6-4-7-9-13)17-16(14)20-18(19)21-17/h4,6-9,11-12H,2-3,5,10H2,1H3.
What are the key properties of 4-pentyl-7-phenyl-1,3-benzodioxol-2-one?
4-pentyl-7-phenyl-1,3-benzodioxol-2-one has a molecular weight of 282.34 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-7-phenyl-1,3-benzodioxol-2-one is sourced from PubChem (CID 140702855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).