(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

C26H22N4O3 — CID 43907966

IUPAC(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCc1nccn1-c1ccc(CNC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C26H22N4O3/c1-19-27-14-15-29(19)23-12-10-20(11-13-23)18-28-26(31)25(22-7-3-2-4-8-22)17-21-6-5-9-24(16-21)30(32)33/h2-17H,18H2,1H3,(H,28,31)/b25-17+
InChIKeyGTORDHWHBIKLCH-KOEQRZSOSA-N
MW438.49 g/mol
LogP4.95
Rot. Bonds7

About (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (PubChem CID 43907966) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
PubChem CID43907966
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCc1nccn1-c1ccc(CNC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C26H22N4O3/c1-19-27-14-15-29(19)23-12-10-20(11-13-23)18-28-26(31)25(22-7-3-2-4-8-22)17-21-6-5-9-24(16-21)30(32)33/h2-17H,18H2,1H3,(H,28,31)/b25-17+
InChIKeyGTORDHWHBIKLCH-KOEQRZSOSA-N
XLogP4.95
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 99952159
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 46764630
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
N-(2-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1326817
(E)-2,3-diphenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 889128
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2276931
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 92676195
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (CID 43907966) is (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is Cc1nccn1-c1ccc(CNC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The InChIKey is GTORDHWHBIKLCH-KOEQRZSOSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-19-27-14-15-29(19)23-12-10-20(11-13-23)18-28-26(31)25(22-7-3-2-4-8-22)17-21-6-5-9-24(16-21)30(32)33/h2-17H,18H2,1H3,(H,28,31)/b25-17+.
What are the key properties of (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
(E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 43907966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).