(2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one

C20H21NO4 — CID 118736229

IUPAC(2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CC(C)C)cc1
InChIInChI=1S/C20H21NO4/c1-14(2)12-17(13-15-4-8-18(9-5-15)21(23)24)20(22)16-6-10-19(25-3)11-7-16/h4-11,13-14H,12H2,1-3H3/b17-13+
InChIKeyNLYBPIONUQSABG-GHRIWEEISA-N
MW339.39 g/mol
LogP4.92
Rot. Bonds7

About (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one

(2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one (PubChem CID 118736229) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one.

Molecular Properties

Compound Name(2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one
PubChem CID118736229
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CC(C)C)cc1
InChIInChI=1S/C20H21NO4/c1-14(2)12-17(13-15-4-8-18(9-5-15)21(23)24)20(22)16-6-10-19(25-3)11-7-16/h4-11,13-14H,12H2,1-3H3/b17-13+
InChIKeyNLYBPIONUQSABG-GHRIWEEISA-N
XLogP4.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one?
The IUPAC name of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one (CID 118736229) is (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one.
What is the SMILES notation for (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one?
The canonical SMILES for (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one is COc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CC(C)C)cc1.
What is the InChIKey of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one?
The InChIKey is NLYBPIONUQSABG-GHRIWEEISA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(2)12-17(13-15-4-8-18(9-5-15)21(23)24)20(22)16-6-10-19(25-3)11-7-16/h4-11,13-14H,12H2,1-3H3/b17-13+.
What are the key properties of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one?
(2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one has a molecular weight of 339.39 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-methoxyphenyl)-4-methyl-2-[(4-nitrophenyl)methylidene]pentan-1-one is sourced from PubChem (CID 118736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).