prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate

C16H17NO5 — CID 11738206

IUPACprop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate
SMILESC=CCOC(=O)/C=C(\C=C\c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C16H17NO5/c1-3-11-22-16(18)12-15(21-4-2)10-7-13-5-8-14(9-6-13)17(19)20/h3,5-10,12H,1,4,11H2,2H3/b10-7+,15-12+
InChIKeyHDYMBGGEUHLFQP-CWEJARCISA-N
MW303.31 g/mol
LogP3.26
Rot. Bonds8

About prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate

prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate (PubChem CID 11738206) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameprop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate
PubChem CID11738206
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameprop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate
SMILESC=CCOC(=O)/C=C(\C=C\c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C16H17NO5/c1-3-11-22-16(18)12-15(21-4-2)10-7-13-5-8-14(9-6-13)17(19)20/h3,5-10,12H,1,4,11H2,2H3/b10-7+,15-12+
InChIKeyHDYMBGGEUHLFQP-CWEJARCISA-N
XLogP3.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate
CID 13237618
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 65193675
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate (CID 11738206) is prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate is C=CCOC(=O)/C=C(\C=C\c1ccc([N+](=O)[O-])cc1)OCC.
What is the InChIKey of prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate?
The InChIKey is HDYMBGGEUHLFQP-CWEJARCISA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-11-22-16(18)12-15(21-4-2)10-7-13-5-8-14(9-6-13)17(19)20/h3,5-10,12H,1,4,11H2,2H3/b10-7+,15-12+.
What are the key properties of prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate?
prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate has a molecular weight of 303.31 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 11738206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).