dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride

C19H21ClN2O4 — CID 6536684

IUPACdimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride
SMILESC[NH+](C)CCOC(=O)/C(=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C19H20N2O4.ClH/c1-20(2)12-13-25-19(22)18(14-15-6-4-3-5-7-15)16-8-10-17(11-9-16)21(23)24;/h3-11,14H,12-13H2,1-2H3;1H/b18-14-;
InChIKeyKIZRMOJZOVTXPU-NYAKATHWSA-N
MW376.84 g/mol
LogP-1.17
Rot. Bonds7

About dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride

dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride (PubChem CID 6536684) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride
PubChem CID6536684
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Namedimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride
SMILESC[NH+](C)CCOC(=O)/C(=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C19H20N2O4.ClH/c1-20(2)12-13-25-19(22)18(14-15-6-4-3-5-7-15)16-8-10-17(11-9-16)21(23)24;/h3-11,14H,12-13H2,1-2H3;1H/b18-14-;
InChIKeyKIZRMOJZOVTXPU-NYAKATHWSA-N
XLogP-1.17
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-diphenylprop-2-enoyloxy)ethyl-dimethylazanium;hydrochloride
CID 53446850
2-(dimethylamino)ethyl (Z)-3-(4-nitrophenyl)-2-phenylprop-2-enoate
CID 6857977
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
2-hydroxyethyl (Z)-2,3-diphenylprop-2-enoate
CID 173477816
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate
CID 44606732
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
2-(dimethylamino)ethyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 97301971
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride?
The IUPAC name of dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride (CID 6536684) is dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride.
What is the SMILES notation for dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride?
The canonical SMILES for dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride is C[NH+](C)CCOC(=O)/C(=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride?
The InChIKey is KIZRMOJZOVTXPU-NYAKATHWSA-N. The full InChI is InChI=1S/C19H20N2O4.ClH/c1-20(2)12-13-25-19(22)18(14-15-6-4-3-5-7-15)16-8-10-17(11-9-16)21(23)24;/h3-11,14H,12-13H2,1-2H3;1H/b18-14-;.
What are the key properties of dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride?
dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride has a molecular weight of 376.84 g/mol, XLogP of -1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride is sourced from PubChem (CID 6536684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).