2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid

C26H30O4 — CID 58159214

IUPAC2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid
SMILESC=C(CC1(c2ccccc2)C(=O)Oc2c(CC(C)C)cc(C(C)(C)C)cc21)C(=O)O
InChIInChI=1S/C26H30O4/c1-16(2)12-18-13-20(25(4,5)6)14-21-22(18)30-24(29)26(21,15-17(3)23(27)28)19-10-8-7-9-11-19/h7-11,13-14,16H,3,12,15H2,1-2,4-6H3,(H,27,28)
InChIKeyVDUHQQRFZBBNFP-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.42
Rot. Bonds6

About 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid

2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid (PubChem CID 58159214) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid
PubChem CID58159214
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid
SMILESC=C(CC1(c2ccccc2)C(=O)Oc2c(CC(C)C)cc(C(C)(C)C)cc21)C(=O)O
InChIInChI=1S/C26H30O4/c1-16(2)12-18-13-20(25(4,5)6)14-21-22(18)30-24(29)26(21,15-17(3)23(27)28)19-10-8-7-9-11-19/h7-11,13-14,16H,3,12,15H2,1-2,4-6H3,(H,27,28)
InChIKeyVDUHQQRFZBBNFP-UHFFFAOYSA-N
XLogP5.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid (CID 58159214) is 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid is C=C(CC1(c2ccccc2)C(=O)Oc2c(CC(C)C)cc(C(C)(C)C)cc21)C(=O)O.
What is the InChIKey of 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid?
The InChIKey is VDUHQQRFZBBNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-16(2)12-18-13-20(25(4,5)6)14-21-22(18)30-24(29)26(21,15-17(3)23(27)28)19-10-8-7-9-11-19/h7-11,13-14,16H,3,12,15H2,1-2,4-6H3,(H,27,28).
What are the key properties of 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid?
2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid has a molecular weight of 406.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-tert-butyl-7-(2-methylpropyl)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 58159214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).