3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid

C13H13ClN2O5 — CID 28898071

IUPAC3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H13ClN2O5/c1-20-10-6-8(13(18)19)5-9(14)12(10)21-7-11(17)16-4-2-3-15/h5-6H,2,4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAULUDFACFSNLBW-UHFFFAOYSA-N
MW312.71 g/mol
LogP1.46
Rot. Bonds7

About 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid

3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid (PubChem CID 28898071) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
PubChem CID28898071
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H13ClN2O5/c1-20-10-6-8(13(18)19)5-9(14)12(10)21-7-11(17)16-4-2-3-15/h5-6H,2,4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAULUDFACFSNLBW-UHFFFAOYSA-N
XLogP1.46
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 61487582
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 28897847
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
CID 114103613
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217
2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide
CID 28572795

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid?
The IUPAC name of 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid (CID 28898071) is 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid?
The canonical SMILES for 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Cl)c1OCC(=O)NCCC#N.
What is the InChIKey of 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid?
The InChIKey is AULUDFACFSNLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-20-10-6-8(13(18)19)5-9(14)12(10)21-7-11(17)16-4-2-3-15/h5-6H,2,4,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid?
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid has a molecular weight of 312.71 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 28898071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).