ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate

C18H18N2O8 — CID 54555575

IUPACethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
SMILESCCOC(=O)C(c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C18H18N2O8/c1-3-27-18(22)17(11(2)21)12-5-4-6-14(9-12)28-16-8-7-13(19(23)24)10-15(16)20(25)26/h4-11,17,21H,3H2,1-2H3
InChIKeyZMYCTQUHVFOPIO-UHFFFAOYSA-N
MW390.35 g/mol
LogP3.32
Rot. Bonds8

About ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate

ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate (PubChem CID 54555575) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
PubChem CID54555575
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Nameethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
SMILESCCOC(=O)C(c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C18H18N2O8/c1-3-27-18(22)17(11(2)21)12-5-4-6-14(9-12)28-16-8-7-13(19(23)24)10-15(16)20(25)26/h4-11,17,21H,3H2,1-2H3
InChIKeyZMYCTQUHVFOPIO-UHFFFAOYSA-N
XLogP3.32
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
CID 126188724
1-[3-(4-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 79166618
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
(2,4-dinitrophenyl) pentanoate
CID 71404931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate?
The IUPAC name of ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate (CID 54555575) is ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate is CCOC(=O)C(c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(C)O.
What is the InChIKey of ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate?
The InChIKey is ZMYCTQUHVFOPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-3-27-18(22)17(11(2)21)12-5-4-6-14(9-12)28-16-8-7-13(19(23)24)10-15(16)20(25)26/h4-11,17,21H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate?
ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate has a molecular weight of 390.35 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate is sourced from PubChem (CID 54555575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).