methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate

C21H22Cl2N2O5 — CID 69423892

IUPACmethyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5/c1-12(2)21(28)25-14-4-6-15(7-5-14)30-20-16(22)8-13(9-17(20)23)10-18(26)24-11-19(27)29-3/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyHCHQIDRYFXYNFG-UHFFFAOYSA-N
MW453.32 g/mol
LogP4.21
Rot. Bonds8

About methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate

methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate (PubChem CID 69423892) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate
PubChem CID69423892
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Namemethyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5/c1-12(2)21(28)25-14-4-6-15(7-5-14)30-20-16(22)8-13(9-17(20)23)10-18(26)24-11-19(27)29-3/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyHCHQIDRYFXYNFG-UHFFFAOYSA-N
XLogP4.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[4-[(4-chloropyridine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781667
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
CID 18448802
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
N-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-2-methylpropanamide
CID 86996582
methyl 2-[[2-[4-[3-(3-chlorophenoxy)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781822
methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
CID 91003031
2-methyl-N-[4-[[[2-(4-phenoxyphenoxy)acetyl]amino]methyl]phenyl]propanamide
CID 55509837
methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119282834
methyl 2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetate
CID 46569462
dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate (CID 69423892) is methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)cc2)c(Cl)c1.
What is the InChIKey of methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate?
The InChIKey is HCHQIDRYFXYNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5/c1-12(2)21(28)25-14-4-6-15(7-5-14)30-20-16(22)8-13(9-17(20)23)10-18(26)24-11-19(27)29-3/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate has a molecular weight of 453.32 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 69423892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).