ethane;ethyl 4-(4-nitrophenoxy)butanoate

C14H21NO5 — CID 144742944

IUPACethane;ethyl 4-(4-nitrophenoxy)butanoate
SMILESCC.CCOC(=O)CCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5.C2H6/c1-2-17-12(14)4-3-9-18-11-7-5-10(6-8-11)13(15)16;1-2/h5-8H,2-4,9H2,1H3;1-2H3
InChIKeyGQAHNQVLPXOBRL-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.34
Rot. Bonds7

About ethane;ethyl 4-(4-nitrophenoxy)butanoate

ethane;ethyl 4-(4-nitrophenoxy)butanoate (PubChem CID 144742944) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethane;ethyl 4-(4-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethane;ethyl 4-(4-nitrophenoxy)butanoate
PubChem CID144742944
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethane;ethyl 4-(4-nitrophenoxy)butanoate
SMILESCC.CCOC(=O)CCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5.C2H6/c1-2-17-12(14)4-3-9-18-11-7-5-10(6-8-11)13(15)16;1-2/h5-8H,2-4,9H2,1H3;1-2H3
InChIKeyGQAHNQVLPXOBRL-UHFFFAOYSA-N
XLogP3.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate
CID 69052607
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
3-(4-nitrophenoxy)propanoate
CID 6993075
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(4-nitrophenoxy)butanoate?
The IUPAC name of ethane;ethyl 4-(4-nitrophenoxy)butanoate (CID 144742944) is ethane;ethyl 4-(4-nitrophenoxy)butanoate.
What is the SMILES notation for ethane;ethyl 4-(4-nitrophenoxy)butanoate?
The canonical SMILES for ethane;ethyl 4-(4-nitrophenoxy)butanoate is CC.CCOC(=O)CCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;ethyl 4-(4-nitrophenoxy)butanoate?
The InChIKey is GQAHNQVLPXOBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5.C2H6/c1-2-17-12(14)4-3-9-18-11-7-5-10(6-8-11)13(15)16;1-2/h5-8H,2-4,9H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 4-(4-nitrophenoxy)butanoate?
ethane;ethyl 4-(4-nitrophenoxy)butanoate has a molecular weight of 283.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(4-nitrophenoxy)butanoate is sourced from PubChem (CID 144742944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).