methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate

C25H18ClN3O4 — CID 67480960

IUPACmethyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2)cc1
InChIInChI=1S/C25H18ClN3O4/c1-32-25(31)13-16-2-5-20(6-3-16)29-24(30)12-17-4-7-22(26)23(11-17)33-21-9-18(14-27)8-19(10-21)15-28/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyRZYWXPKYJVDRQY-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.77
Rot. Bonds7

About methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate

methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate (PubChem CID 67480960) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate
PubChem CID67480960
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Namemethyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2)cc1
InChIInChI=1S/C25H18ClN3O4/c1-32-25(31)13-16-2-5-20(6-3-16)29-24(30)12-17-4-7-22(26)23(11-17)33-21-9-18(14-27)8-19(10-21)15-28/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyRZYWXPKYJVDRQY-UHFFFAOYSA-N
XLogP4.77
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate
CID 67480959
2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]-N-(2-chlorophenyl)acetamide
CID 21079684
2-[4-chloro-3-(4-cyano-2,6-dimethylphenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 58785209
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
2-[3-(2-chloro-5-cyanophenoxy)-4-methoxyphenyl]-N-[2-(iodomethyl)phenyl]acetamide
CID 89385329
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]-N-[2-(chlorosulfamoyl)phenyl]acetamide
CID 87760016

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate (CID 67480960) is methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2)cc1.
What is the InChIKey of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate?
The InChIKey is RZYWXPKYJVDRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c1-32-25(31)13-16-2-5-20(6-3-16)29-24(30)12-17-4-7-22(26)23(11-17)33-21-9-18(14-27)8-19(10-21)15-28/h2-11H,12-13H2,1H3,(H,29,30).
What are the key properties of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate?
methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate has a molecular weight of 459.89 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 67480960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).