2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H40O5S — CID 11295414

IUPAC2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc(C)c1OCCSC1CCCCC1
InChIInChI=1S/C31H40O5S/c1-20-16-24(17-21(2)29(20)36-31(5,6)30(33)34)12-13-27(32)25-18-22(3)28(23(4)19-25)35-14-15-37-26-10-8-7-9-11-26/h12-13,16-19,26H,7-11,14-15H2,1-6H3,(H,33,34)/b13-12+
InChIKeyAMISKGFVZHOVOT-OUKQBFOZSA-N
MW524.72 g/mol
LogP7.50
Rot. Bonds11

About 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 11295414) has the molecular formula C31H40O5S and a molecular weight of 524.72 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID11295414
Molecular FormulaC31H40O5S
Molecular Weight524.72 g/mol
Exact Mass524.26
IUPAC Name2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc(C)c1OCCSC1CCCCC1
InChIInChI=1S/C31H40O5S/c1-20-16-24(17-21(2)29(20)36-31(5,6)30(33)34)12-13-27(32)25-18-22(3)28(23(4)19-25)35-14-15-37-26-10-8-7-9-11-26/h12-13,16-19,26H,7-11,14-15H2,1-6H3,(H,33,34)/b13-12+
InChIKeyAMISKGFVZHOVOT-OUKQBFOZSA-N
XLogP7.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 11295414) is 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc(C)c1OCCSC1CCCCC1.
What is the InChIKey of 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is AMISKGFVZHOVOT-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H40O5S/c1-20-16-24(17-21(2)29(20)36-31(5,6)30(33)34)12-13-27(32)25-18-22(3)28(23(4)19-25)35-14-15-37-26-10-8-7-9-11-26/h12-13,16-19,26H,7-11,14-15H2,1-6H3,(H,33,34)/b13-12+.
What are the key properties of 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 524.72 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11295414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).