4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one

C24H22O3 — CID 140702854

IUPAC4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
SMILESCCCCCc1ccc(-c2ccc(-c3ccccc3)c3oc(=O)oc23)cc1
InChIInChI=1S/C24H22O3/c1-2-3-5-8-17-11-13-19(14-12-17)21-16-15-20(18-9-6-4-7-10-18)22-23(21)27-24(25)26-22/h4,6-7,9-16H,2-3,5,8H2,1H3
InChIKeyOVWJXLGMTKMASS-UHFFFAOYSA-N
MW358.44 g/mol
LogP6.45
Rot. Bonds6

About 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one

4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one (PubChem CID 140702854) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
PubChem CID140702854
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
SMILESCCCCCc1ccc(-c2ccc(-c3ccccc3)c3oc(=O)oc23)cc1
InChIInChI=1S/C24H22O3/c1-2-3-5-8-17-11-13-19(14-12-17)21-16-15-20(18-9-6-4-7-10-18)22-23(21)27-24(25)26-22/h4,6-7,9-16H,2-3,5,8H2,1H3
InChIKeyOVWJXLGMTKMASS-UHFFFAOYSA-N
XLogP6.45
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 56.45
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-pentyl-7-phenyl-1,3-benzodioxol-2-one
CID 140702855
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1-pentadecyl-4-phenylbenzene
CID 57166115
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-ethenyl-2-(4-hexylphenyl)benzene
CID 173095750
6-hexyl-3-phenylpyran-2-one
CID 102223315
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
1-butyl-4-phenylbenzene;ethane
CID 143743409
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
2-(4-octylphenyl)benzoic acid
CID 23035037
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
CID 19007996
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one?
The IUPAC name of 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one (CID 140702854) is 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one.
What is the SMILES notation for 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one?
The canonical SMILES for 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one is CCCCCc1ccc(-c2ccc(-c3ccccc3)c3oc(=O)oc23)cc1.
What is the InChIKey of 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one?
The InChIKey is OVWJXLGMTKMASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-2-3-5-8-17-11-13-19(14-12-17)21-16-15-20(18-9-6-4-7-10-18)22-23(21)27-24(25)26-22/h4,6-7,9-16H,2-3,5,8H2,1H3.
What are the key properties of 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one?
4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one has a molecular weight of 358.44 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one is sourced from PubChem (CID 140702854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).