[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C26H27NO4S — CID 2342379

IUPAC[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)/C=C/c3cccs3)cc2)cc1
InChIInChI=1S/C26H27NO4S/c1-4-26(2,3)19-7-11-21(12-8-19)31-22-13-9-20(10-14-22)27-24(28)18-30-25(29)16-15-23-6-5-17-32-23/h5-17H,4,18H2,1-3H3,(H,27,28)/b16-15+
InChIKeyRFEFZZZCJQBTIE-FOCLMDBBSA-N
MW449.57 g/mol
LogP6.42
Rot. Bonds9

About [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2342379) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2342379
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)/C=C/c3cccs3)cc2)cc1
InChIInChI=1S/C26H27NO4S/c1-4-26(2,3)19-7-11-21(12-8-19)31-22-13-9-20(10-14-22)27-24(28)18-30-25(29)16-15-23-6-5-17-32-23/h5-17H,4,18H2,1-3H3,(H,27,28)/b16-15+
InChIKeyRFEFZZZCJQBTIE-FOCLMDBBSA-N
XLogP6.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2478170
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648488
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653884
(E)-3-thiophen-2-yl-N-[4-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 2165477
[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]urea
CID 129255825
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649469
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648776
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650393
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 71953929
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549863
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2415375
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2342379) is [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)/C=C/c3cccs3)cc2)cc1.
What is the InChIKey of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is RFEFZZZCJQBTIE-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-4-26(2,3)19-7-11-21(12-8-19)31-22-13-9-20(10-14-22)27-24(28)18-30-25(29)16-15-23-6-5-17-32-23/h5-17H,4,18H2,1-3H3,(H,27,28)/b16-15+.
What are the key properties of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 449.57 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2342379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).