ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate

C14H19NO7 — CID 59442402

IUPACethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
SMILESCCOC(=O)CCCOc1cc([N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C14H19NO7/c1-4-21-13(16)6-5-7-22-12-9-10(15(17)18)8-11(19-2)14(12)20-3/h8-9H,4-7H2,1-3H3
InChIKeyYQKMHDHAWVODMY-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.33
Rot. Bonds9

About ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate

ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate (PubChem CID 59442402) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
PubChem CID59442402
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Nameethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
SMILESCCOC(=O)CCCOc1cc([N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C14H19NO7/c1-4-21-13(16)6-5-7-22-12-9-10(15(17)18)8-11(19-2)14(12)20-3/h8-9H,4-7H2,1-3H3
InChIKeyYQKMHDHAWVODMY-UHFFFAOYSA-N
XLogP2.33
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)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

ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate
CID 67815034
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate
CID 89048060
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate
CID 54546793
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate?
The IUPAC name of ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate (CID 59442402) is ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate is CCOC(=O)CCCOc1cc([N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate?
The InChIKey is YQKMHDHAWVODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7/c1-4-21-13(16)6-5-7-22-12-9-10(15(17)18)8-11(19-2)14(12)20-3/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate?
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate has a molecular weight of 313.31 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate is sourced from PubChem (CID 59442402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).