methyl 3-cyano-4-(2-methoxyethoxy)benzoate

C12H13NO4 — CID 163228135

IUPACmethyl 3-cyano-4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)OC)cc1C#N
InChIInChI=1S/C12H13NO4/c1-15-5-6-17-11-4-3-9(12(14)16-2)7-10(11)8-13/h3-4,7H,5-6H2,1-2H3
InChIKeyBGCDJLLYEFLDHG-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.37
Rot. Bonds5

About methyl 3-cyano-4-(2-methoxyethoxy)benzoate

methyl 3-cyano-4-(2-methoxyethoxy)benzoate (PubChem CID 163228135) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-cyano-4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(2-methoxyethoxy)benzoate
PubChem CID163228135
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-cyano-4-(2-methoxyethoxy)benzoate
SMILESCOCCOc1ccc(C(=O)OC)cc1C#N
InChIInChI=1S/C12H13NO4/c1-15-5-6-17-11-4-3-9(12(14)16-2)7-10(11)8-13/h3-4,7H,5-6H2,1-2H3
InChIKeyBGCDJLLYEFLDHG-UHFFFAOYSA-N
XLogP1.37
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
methyl 4-(3-hydroxyprop-1-ynyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 174206890
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(2-methoxyethoxy)benzoate?
The IUPAC name of methyl 3-cyano-4-(2-methoxyethoxy)benzoate (CID 163228135) is methyl 3-cyano-4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for methyl 3-cyano-4-(2-methoxyethoxy)benzoate?
The canonical SMILES for methyl 3-cyano-4-(2-methoxyethoxy)benzoate is COCCOc1ccc(C(=O)OC)cc1C#N.
What is the InChIKey of methyl 3-cyano-4-(2-methoxyethoxy)benzoate?
The InChIKey is BGCDJLLYEFLDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-15-5-6-17-11-4-3-9(12(14)16-2)7-10(11)8-13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-cyano-4-(2-methoxyethoxy)benzoate?
methyl 3-cyano-4-(2-methoxyethoxy)benzoate has a molecular weight of 235.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 163228135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).