2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid

C26H28O6 — CID 146607195

IUPAC2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2cc3ccc(OC(C)C)cc3o2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C26H28O6/c1-15(2)30-20-9-8-19-13-23(31-22(19)14-20)21(27)10-7-18-11-16(3)24(17(4)12-18)32-26(5,6)25(28)29/h7-15H,1-6H3,(H,28,29)/b10-7+
InChIKeyKJUMHMNEXXEGOO-JXMROGBWSA-N
MW436.50 g/mol
LogP5.97
Rot. Bonds8

About 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146607195) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
PubChem CID146607195
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2cc3ccc(OC(C)C)cc3o2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C26H28O6/c1-15(2)30-20-9-8-19-13-23(31-22(19)14-20)21(27)10-7-18-11-16(3)24(17(4)12-18)32-26(5,6)25(28)29/h7-15H,1-6H3,(H,28,29)/b10-7+
InChIKeyKJUMHMNEXXEGOO-JXMROGBWSA-N
XLogP5.97
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607197
2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146562692
tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 155659833
2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 91602280
2-[4-[(E)-3-(2,7-dimethoxyquinolin-3-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599782
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607234
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 137470407
2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599789
2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylfuro[2,3-c]pyridin-7-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607248
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146607195) is 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid is Cc1cc(/C=C/C(=O)c2cc3ccc(OC(C)C)cc3o2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is KJUMHMNEXXEGOO-JXMROGBWSA-N. The full InChI is InChI=1S/C26H28O6/c1-15(2)30-20-9-8-19-13-23(31-22(19)14-20)21(27)10-7-18-11-16(3)24(17(4)12-18)32-26(5,6)25(28)29/h7-15H,1-6H3,(H,28,29)/b10-7+.
What are the key properties of 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 436.50 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(E)-3-oxo-3-(6-propan-2-yloxy-1-benzofuran-2-yl)prop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146607195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).