ethyl (E)-2-nitro-7-phenylhept-4-enoate

C15H19NO4 — CID 135055230

IUPACethyl (E)-2-nitro-7-phenylhept-4-enoate
SMILESCCOC(=O)C(C/C=C/CCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-2-20-15(17)14(16(18)19)12-8-4-7-11-13-9-5-3-6-10-13/h3-6,8-10,14H,2,7,11-12H2,1H3/b8-4+
InChIKeyQKGCBTMEWRTZNV-XBXARRHUSA-N
MW277.32 g/mol
LogP2.77
Rot. Bonds8

About ethyl (E)-2-nitro-7-phenylhept-4-enoate

ethyl (E)-2-nitro-7-phenylhept-4-enoate (PubChem CID 135055230) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (E)-2-nitro-7-phenylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-nitro-7-phenylhept-4-enoate
PubChem CID135055230
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (E)-2-nitro-7-phenylhept-4-enoate
SMILESCCOC(=O)C(C/C=C/CCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-2-20-15(17)14(16(18)19)12-8-4-7-11-13-9-5-3-6-10-13/h3-6,8-10,14H,2,7,11-12H2,1H3/b8-4+
InChIKeyQKGCBTMEWRTZNV-XBXARRHUSA-N
XLogP2.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-nitro-7-phenylhept-4-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-nitro-7-phenylhept-4-enoate?
The IUPAC name of ethyl (E)-2-nitro-7-phenylhept-4-enoate (CID 135055230) is ethyl (E)-2-nitro-7-phenylhept-4-enoate.
What is the SMILES notation for ethyl (E)-2-nitro-7-phenylhept-4-enoate?
The canonical SMILES for ethyl (E)-2-nitro-7-phenylhept-4-enoate is CCOC(=O)C(C/C=C/CCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-2-nitro-7-phenylhept-4-enoate?
The InChIKey is QKGCBTMEWRTZNV-XBXARRHUSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-15(17)14(16(18)19)12-8-4-7-11-13-9-5-3-6-10-13/h3-6,8-10,14H,2,7,11-12H2,1H3/b8-4+.
What are the key properties of ethyl (E)-2-nitro-7-phenylhept-4-enoate?
ethyl (E)-2-nitro-7-phenylhept-4-enoate has a molecular weight of 277.32 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-nitro-7-phenylhept-4-enoate is sourced from PubChem (CID 135055230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).