ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate

C15H19NO4 — CID 56955228

IUPACethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
SMILESCCCC/C=C(\C(=O)OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO4/c1-3-5-6-7-14(15(17)20-4-2)12-8-10-13(11-9-12)16(18)19/h7-11H,3-6H2,1-2H3/b14-7-
InChIKeyYOWFTBGVAJLLKB-AUWJEWJLSA-N
MW277.32 g/mol
LogP3.73
Rot. Bonds7

About ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate

ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate (PubChem CID 56955228) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
PubChem CID56955228
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
SMILESCCCC/C=C(\C(=O)OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO4/c1-3-5-6-7-14(15(17)20-4-2)12-8-10-13(11-9-12)16(18)19/h7-11H,3-6H2,1-2H3/b14-7-
InChIKeyYOWFTBGVAJLLKB-AUWJEWJLSA-N
XLogP3.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate
CID 141161834
[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate
CID 101351174
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate?
The IUPAC name of ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate (CID 56955228) is ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate?
The canonical SMILES for ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate is CCCC/C=C(\C(=O)OCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate?
The InChIKey is YOWFTBGVAJLLKB-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-5-6-7-14(15(17)20-4-2)12-8-10-13(11-9-12)16(18)19/h7-11H,3-6H2,1-2H3/b14-7-.
What are the key properties of ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate?
ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate is sourced from PubChem (CID 56955228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).