2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

C27H30O5S — CID 146607197

IUPAC2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2cc3ccc(SCC(C)C)cc3o2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C27H30O5S/c1-16(2)15-33-21-9-8-20-13-24(31-23(20)14-21)22(28)10-7-19-11-17(3)25(18(4)12-19)32-27(5,6)26(29)30/h7-14,16H,15H2,1-6H3,(H,29,30)/b10-7+
InChIKeyYBRCXIMRPCVHGE-JXMROGBWSA-N
MW466.60 g/mol
LogP6.94
Rot. Bonds9

About 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146607197) has the molecular formula C27H30O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
PubChem CID146607197
Molecular FormulaC27H30O5S
Molecular Weight466.60 g/mol
Exact Mass466.18
IUPAC Name2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C/C(=O)c2cc3ccc(SCC(C)C)cc3o2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C27H30O5S/c1-16(2)15-33-21-9-8-20-13-24(31-23(20)14-21)22(28)10-7-19-11-17(3)25(18(4)12-19)32-27(5,6)26(29)30/h7-14,16H,15H2,1-6H3,(H,29,30)/b10-7+
InChIKeyYBRCXIMRPCVHGE-JXMROGBWSA-N
XLogP6.94
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146607197) is 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is Cc1cc(/C=C/C(=O)c2cc3ccc(SCC(C)C)cc3o2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YBRCXIMRPCVHGE-JXMROGBWSA-N. The full InChI is InChI=1S/C27H30O5S/c1-16(2)15-33-21-9-8-20-13-24(31-23(20)14-21)22(28)10-7-19-11-17(3)25(18(4)12-19)32-27(5,6)26(29)30/h7-14,16H,15H2,1-6H3,(H,29,30)/b10-7+.
What are the key properties of 2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 466.60 g/mol, XLogP of 6.94, 9 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-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146607197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).