ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate

C21H22N2O6 — CID 102231153

IUPACethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C[C@@H]([C@@H](C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H22N2O6/c1-2-29-21(24)18(13-16-9-5-3-6-10-16)14-20(23(27)28)19(15-22(25)26)17-11-7-4-8-12-17/h3-13,19-20H,2,14-15H2,1H3/b18-13+/t19-,20-/m0/s1
InChIKeyKGCOUYZJFYHHSK-RDAIKCOWSA-N
MW398.42 g/mol
LogP3.73
Rot. Bonds10

About ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate

ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate (PubChem CID 102231153) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate.

Molecular Properties

Compound Nameethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate
PubChem CID102231153
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C[C@@H]([C@@H](C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H22N2O6/c1-2-29-21(24)18(13-16-9-5-3-6-10-16)14-20(23(27)28)19(15-22(25)26)17-11-7-4-8-12-17/h3-13,19-20H,2,14-15H2,1H3/b18-13+/t19-,20-/m0/s1
InChIKeyKGCOUYZJFYHHSK-RDAIKCOWSA-N
XLogP3.73
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
CID 69457422
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate
CID 56958833

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate?
The IUPAC name of ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate (CID 102231153) is ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate.
What is the SMILES notation for ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate?
The canonical SMILES for ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate is CCOC(=O)/C(=C/c1ccccc1)C[C@@H]([C@@H](C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate?
The InChIKey is KGCOUYZJFYHHSK-RDAIKCOWSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-29-21(24)18(13-16-9-5-3-6-10-16)14-20(23(27)28)19(15-22(25)26)17-11-7-4-8-12-17/h3-13,19-20H,2,14-15H2,1H3/b18-13+/t19-,20-/m0/s1.
What are the key properties of ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate?
ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate has a molecular weight of 398.42 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate is sourced from PubChem (CID 102231153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).