2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid

C21H18N2O8 — CID 67569255

IUPAC2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
SMILESCN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H18N2O8/c1-23(21(29)14-4-2-13(9-22)3-5-14)10-16(24)15-6-7-17(30-11-19(25)26)18(8-15)31-12-20(27)28/h2-8H,10-12H2,1H3,(H,25,26)(H,27,28)
InChIKeySUWMYHLWAIQVJF-UHFFFAOYSA-N
MW426.38 g/mol
LogP1.44
Rot. Bonds10

About 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid (PubChem CID 67569255) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
PubChem CID67569255
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
SMILESCN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H18N2O8/c1-23(21(29)14-4-2-13(9-22)3-5-14)10-16(24)15-6-7-17(30-11-19(25)26)18(8-15)31-12-20(27)28/h2-8H,10-12H2,1H3,(H,25,26)(H,27,28)
InChIKeySUWMYHLWAIQVJF-UHFFFAOYSA-N
XLogP1.44
TPSA154.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 8501398
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid
CID 67135483
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
4-cyano-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475425
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
N-(2-aminoethyl)-4-cyano-N-methylbenzamide
CID 62681129
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
2-[2-ethoxy-4-[methyl-[(4-methylphenyl)methyl]carbamoyl]phenoxy]acetic acid
CID 119179457
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
2-[4-(2-aminoacetyl)-2-(carboxymethoxy)phenoxy]-2-methylpropanoic acid
CID 21466077
2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid
CID 67246765

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid (CID 67569255) is 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid is CN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid?
The InChIKey is SUWMYHLWAIQVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8/c1-23(21(29)14-4-2-13(9-22)3-5-14)10-16(24)15-6-7-17(30-11-19(25)26)18(8-15)31-12-20(27)28/h2-8H,10-12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid has a molecular weight of 426.38 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 67569255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).