diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate

C16H19NO7 — CID 54235317

IUPACdiethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate
SMILESCCOC(=O)C(Oc1ccc(C=C(C)[N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C16H19NO7/c1-4-22-15(18)14(16(19)23-5-2)24-13-8-6-12(7-9-13)10-11(3)17(20)21/h6-10,14H,4-5H2,1-3H3
InChIKeyQMDMTTMNJDCXGK-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.20
Rot. Bonds8

About diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate

diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate (PubChem CID 54235317) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate
PubChem CID54235317
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namediethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate
SMILESCCOC(=O)C(Oc1ccc(C=C(C)[N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C16H19NO7/c1-4-22-15(18)14(16(19)23-5-2)24-13-8-6-12(7-9-13)10-11(3)17(20)21/h6-10,14H,4-5H2,1-3H3
InChIKeyQMDMTTMNJDCXGK-UHFFFAOYSA-N
XLogP2.20
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate 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

1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
CID 23199922
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
1-(methoxymethyl)-4-(2-nitroprop-1-enyl)benzene
CID 77098903
2-ethoxy-5-[(E)-2-nitroprop-1-enyl]pyridine
CID 15067101
1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene
CID 22406503
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
2-nitroprop-1-enylbenzene
CID 12807
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
CID 21160899
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate?
The IUPAC name of diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate (CID 54235317) is diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate.
What is the SMILES notation for diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate?
The canonical SMILES for diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate is CCOC(=O)C(Oc1ccc(C=C(C)[N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate?
The InChIKey is QMDMTTMNJDCXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-4-22-15(18)14(16(19)23-5-2)24-13-8-6-12(7-9-13)10-11(3)17(20)21/h6-10,14H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate?
diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate has a molecular weight of 337.33 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate is sourced from PubChem (CID 54235317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).