[(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C20H25ClN2O4 — CID 110175872

IUPAC[(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC(O)/C=C/c1cccc([N+](=O)[O-])c1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H24N2O4.ClH/c1-15(20(24)17-7-3-2-4-8-17)21-13-12-19(23)11-10-16-6-5-9-18(14-16)22(25)26;/h2-11,14-15,19-21,23-24H,12-13H2,1H3;1H/b11-10+;
InChIKeyKXLDOEJIZPHYQC-ASTDGNLGSA-N
MW392.88 g/mol
LogP-0.95
Rot. Bonds9

About [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

[(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110175872) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name[(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110175872
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC(O)/C=C/c1cccc([N+](=O)[O-])c1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H24N2O4.ClH/c1-15(20(24)17-7-3-2-4-8-17)21-13-12-19(23)11-10-16-6-5-9-18(14-16)22(25)26;/h2-11,14-15,19-21,23-24H,12-13H2,1H3;1H/b11-10+;
InChIKeyKXLDOEJIZPHYQC-ASTDGNLGSA-N
XLogP-0.95
TPSA100.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
CID 173069313
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene
CID 11573494
1-[(Z)-3-(4-chlorophenyl)-3-methoxyprop-1-enyl]-3-nitrobenzene
CID 70424303

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110175872) is [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CC([NH2+]CCC(O)/C=C/c1cccc([N+](=O)[O-])c1)C(O)c1ccccc1.[Cl-].
What is the InChIKey of [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is KXLDOEJIZPHYQC-ASTDGNLGSA-N. The full InChI is InChI=1S/C20H24N2O4.ClH/c1-15(20(24)17-7-3-2-4-8-17)21-13-12-19(23)11-10-16-6-5-9-18(14-16)22(25)26;/h2-11,14-15,19-21,23-24H,12-13H2,1H3;1H/b11-10+;.
What are the key properties of [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
[(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 392.88 g/mol, XLogP of -0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110175872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).