tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate

C16H19NO4 — CID 174854363

IUPACtert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H19NO4/c1-12(15(18)21-16(2,3)4)14(17(19)20)11-10-13-8-6-5-7-9-13/h5-11,14H,1H2,2-4H3/b11-10+
InChIKeyCRSUFXXRRBQEDP-ZHACJKMWSA-N
MW289.33 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate

tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate (PubChem CID 174854363) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
PubChem CID174854363
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H19NO4/c1-12(15(18)21-16(2,3)4)14(17(19)20)11-10-13-8-6-5-7-9-13/h5-11,14H,1H2,2-4H3/b11-10+
InChIKeyCRSUFXXRRBQEDP-ZHACJKMWSA-N
XLogP3.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
CID 167189015
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one
CID 101059452
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
CID 25111497
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
CID 67217892
tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate
CID 56835696
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate?
The IUPAC name of tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate (CID 174854363) is tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate is C=C(C(=O)OC(C)(C)C)C(/C=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate?
The InChIKey is CRSUFXXRRBQEDP-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(15(18)21-16(2,3)4)14(17(19)20)11-10-13-8-6-5-7-9-13/h5-11,14H,1H2,2-4H3/b11-10+.
What are the key properties of tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate?
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate has a molecular weight of 289.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate is sourced from PubChem (CID 174854363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).