2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione

C28H30O5 — CID 157494991

IUPAC2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1ccccc1O.CC(C)(C)c1ccccc1Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H16O4.C10H14O/c1-18(2,3)14-6-4-5-7-15(14)21-11-8-9-12-13(10-11)17(20)22-16(12)19;1-10(2,3)8-6-4-5-7-9(8)11/h4-10H,1-3H3;4-7,11H,1-3H3
InChIKeyBXSJGUYFJNGHKP-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.78
Rot. Bonds2

About 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione

2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione (PubChem CID 157494991) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione
PubChem CID157494991
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1ccccc1O.CC(C)(C)c1ccccc1Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H16O4.C10H14O/c1-18(2,3)14-6-4-5-7-15(14)21-11-8-9-12-13(10-11)17(20)22-16(12)19;1-10(2,3)8-6-4-5-7-9(8)11/h4-10H,1-3H3;4-7,11H,1-3H3
InChIKeyBXSJGUYFJNGHKP-UHFFFAOYSA-N
XLogP6.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione
CID 160602992
[4-(2-tert-butylphenoxy)-2-methylphenyl]methanol
CID 63540635
5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 20688254
5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione
CID 155147619
5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione
CID 10874832
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
2-bromo-4-(2-tert-butylphenoxy)benzoic acid
CID 107282419
5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
CID 101232530
5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
CID 14617994
CID 172777673
CID 172777673
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione?
The IUPAC name of 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione (CID 157494991) is 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione.
What is the SMILES notation for 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione?
The canonical SMILES for 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione is CC(C)(C)c1ccccc1O.CC(C)(C)c1ccccc1Oc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione?
The InChIKey is BXSJGUYFJNGHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4.C10H14O/c1-18(2,3)14-6-4-5-7-15(14)21-11-8-9-12-13(10-11)17(20)22-16(12)19;1-10(2,3)8-6-4-5-7-9(8)11/h4-10H,1-3H3;4-7,11H,1-3H3.
What are the key properties of 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione?
2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione has a molecular weight of 446.54 g/mol, XLogP of 6.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione is sourced from PubChem (CID 157494991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).