(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide

C18H18N2O4 — CID 90534392

IUPAC(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(O)Cc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-17(12-15-4-2-1-3-5-15)13-19-18(22)11-8-14-6-9-16(10-7-14)20(23)24/h1-11,17,21H,12-13H2,(H,19,22)/b11-8+
InChIKeyAFCSXENSSYGREO-DHZHZOJOSA-N
MW326.35 g/mol
LogP2.33
Rot. Bonds7

About (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 90534392) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID90534392
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(O)Cc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-17(12-15-4-2-1-3-5-15)13-19-18(22)11-8-14-6-9-16(10-7-14)20(23)24/h1-11,17,21H,12-13H2,(H,19,22)/b11-8+
InChIKeyAFCSXENSSYGREO-DHZHZOJOSA-N
XLogP2.33
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
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

N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90624946
(E)-N-[(2S)-2-hydroxy-3-phenylpropyl]-3-thiophen-3-ylprop-2-enamide
CID 95367859
(E)-3-(4-nitrophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]prop-2-enamide
CID 51254594
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
(E)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90598018
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
CID 139062706
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 90534392) is (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(O)Cc1ccccc1.
What is the InChIKey of (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is AFCSXENSSYGREO-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(12-15-4-2-1-3-5-15)13-19-18(22)11-8-14-6-9-16(10-7-14)20(23)24/h1-11,17,21H,12-13H2,(H,19,22)/b11-8+.
What are the key properties of (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 326.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 90534392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).