ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate

C15H16N2O4 — CID 100997472

IUPACethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
SMILESCCOC(=O)CCCOc1cc(C#N)c(C#N)cc1OC
InChIInChI=1S/C15H16N2O4/c1-3-20-15(18)5-4-6-21-14-8-12(10-17)11(9-16)7-13(14)19-2/h7-8H,3-6H2,1-2H3
InChIKeyIBQIKSIRBSFGMB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.16
Rot. Bonds7

About ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate

ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate (PubChem CID 100997472) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
PubChem CID100997472
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
SMILESCCOC(=O)CCCOc1cc(C#N)c(C#N)cc1OC
InChIInChI=1S/C15H16N2O4/c1-3-20-15(18)5-4-6-21-14-8-12(10-17)11(9-16)7-13(14)19-2/h7-8H,3-6H2,1-2H3
InChIKeyIBQIKSIRBSFGMB-UHFFFAOYSA-N
XLogP2.16
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
CID 169403958
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
CID 134614472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate?
The IUPAC name of ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate (CID 100997472) is ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate.
What is the SMILES notation for ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate?
The canonical SMILES for ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate is CCOC(=O)CCCOc1cc(C#N)c(C#N)cc1OC.
What is the InChIKey of ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate?
The InChIKey is IBQIKSIRBSFGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-20-15(18)5-4-6-21-14-8-12(10-17)11(9-16)7-13(14)19-2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate?
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate has a molecular weight of 288.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate is sourced from PubChem (CID 100997472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).