5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione

C24H20O4 — CID 20688254

IUPAC5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESCc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)OC4=O)cc2)cc1
InChIInChI=1S/C24H20O4/c1-15-4-6-16(7-5-15)24(2,3)17-8-10-18(11-9-17)27-19-12-13-20-21(14-19)23(26)28-22(20)25/h4-14H,1-3H3
InChIKeyNFVSYPHJFDNYEZ-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.42
Rot. Bonds4

About 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione

5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 20688254) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
PubChem CID20688254
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESCc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)OC4=O)cc2)cc1
InChIInChI=1S/C24H20O4/c1-15-4-6-16(7-5-15)24(2,3)17-8-10-18(11-9-17)27-19-12-13-20-21(14-19)23(26)28-22(20)25/h4-14H,1-3H3
InChIKeyNFVSYPHJFDNYEZ-UHFFFAOYSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 155092283
5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione
CID 54139504
[3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 157302774
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid
CID 90141113
5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione
CID 144539172
2-methyl-5-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 59850696
5-[4-[9-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 158948601
5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione
CID 102003983
5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione
CID 145178193
benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione
CID 160841261

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione (CID 20688254) is 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione is Cc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)OC4=O)cc2)cc1.
What is the InChIKey of 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The InChIKey is NFVSYPHJFDNYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4/c1-15-4-6-16(7-5-15)24(2,3)17-8-10-18(11-9-17)27-19-12-13-20-21(14-19)23(26)28-22(20)25/h4-14H,1-3H3.
What are the key properties of 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 372.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 20688254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).