ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate

C34H23Cl2F5N4O9 — CID 155649636

IUPACethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate
SMILESC#COC(=O)COc1ccccc1Oc1nc(N/C(=C/C(=O)Nc2nc(Oc3ccccc3OCC(=O)OCC)c(Cl)cc2F)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C34H23Cl2F5N4O9/c1-3-49-28(47)16-51-22-9-5-7-11-24(22)53-32-18(35)13-20(37)30(44-32)42-26(34(39,40)41)15-27(46)43-31-21(38)14-19(36)33(45-31)54-25-12-8-6-10-23(25)52-17-29(48)50-4-2/h1,5-15H,4,16-17H2,2H3,(H,42,44)(H,43,45,46)/b26-15+
InChIKeySGTTWLLUQWPBND-CVKSISIWSA-N
MW797.47 g/mol
LogP7.60
Rot. Bonds15

About ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate

ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate (PubChem CID 155649636) has the molecular formula C34H23Cl2F5N4O9 and a molecular weight of 797.47 g/mol. Its IUPAC name is ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate
PubChem CID155649636
Molecular FormulaC34H23Cl2F5N4O9
Molecular Weight797.47 g/mol
Exact Mass796.08
IUPAC Nameethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate
SMILESC#COC(=O)COc1ccccc1Oc1nc(N/C(=C/C(=O)Nc2nc(Oc3ccccc3OCC(=O)OCC)c(Cl)cc2F)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C34H23Cl2F5N4O9/c1-3-49-28(47)16-51-22-9-5-7-11-24(22)53-32-18(35)13-20(37)30(44-32)42-26(34(39,40)41)15-27(46)43-31-21(38)14-19(36)33(45-31)54-25-12-8-6-10-23(25)52-17-29(48)50-4-2/h1,5-15H,4,16-17H2,2H3,(H,42,44)(H,43,45,46)/b26-15+
InChIKeySGTTWLLUQWPBND-CVKSISIWSA-N
XLogP7.60
TPSA156.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.47
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate 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

ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 138725936
ethyl 2-[2-[(6-azido-3-chloro-5-fluoro-2-pyridinyl)oxy]phenoxy]acetate
CID 155401212
methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
CID 137481362
ethyl 2-[2-chloro-4-fluoro-5-(N-[(3,3,3-trifluoro-2-oxopropylidene)amino]anilino)phenoxy]acetate
CID 54145894
4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5440418
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7729248
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate (CID 155649636) is ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate is C#COC(=O)COc1ccccc1Oc1nc(N/C(=C/C(=O)Nc2nc(Oc3ccccc3OCC(=O)OCC)c(Cl)cc2F)C(F)(F)F)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate?
The InChIKey is SGTTWLLUQWPBND-CVKSISIWSA-N. The full InChI is InChI=1S/C34H23Cl2F5N4O9/c1-3-49-28(47)16-51-22-9-5-7-11-24(22)53-32-18(35)13-20(37)30(44-32)42-26(34(39,40)41)15-27(46)43-31-21(38)14-19(36)33(45-31)54-25-12-8-6-10-23(25)52-17-29(48)50-4-2/h1,5-15H,4,16-17H2,2H3,(H,42,44)(H,43,45,46)/b26-15+.
What are the key properties of ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate?
ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate has a molecular weight of 797.47 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-chloro-6-[[(E)-3-[[5-chloro-6-[2-(2-ethynoxy-2-oxoethoxy)phenoxy]-3-fluoro-2-pyridinyl]amino]-4,4,4-trifluorobut-2-enoyl]amino]-5-fluoro-2-pyridinyl]oxy]phenoxy]acetate is sourced from PubChem (CID 155649636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).