(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide

C18H16N2O5 — CID 6523721

IUPAC(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
SMILESCOc1ccccc1/C=C(\C(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-12(21)16(11-13-5-3-4-6-17(13)25-2)18(22)19-14-7-9-15(10-8-14)20(23)24/h3-11H,1-2H3,(H,19,22)/b16-11+
InChIKeyPMDFHWOCBRXABY-LFIBNONCSA-N
MW340.34 g/mol
LogP3.21
Rot. Bonds6

About (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide

(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide (PubChem CID 6523721) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
PubChem CID6523721
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
SMILESCOc1ccccc1/C=C(\C(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-12(21)16(11-13-5-3-4-6-17(13)25-2)18(22)19-14-7-9-15(10-8-14)20(23)24/h3-11H,1-2H3,(H,19,22)/b16-11+
InChIKeyPMDFHWOCBRXABY-LFIBNONCSA-N
XLogP3.21
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
CID 75539548
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
(E)-N-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6112838
(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853130
[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
CID 3359164
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6113269
2-[(2,4-dimethoxyphenyl)methylidene]-N,N'-diphenylpropanediamide
CID 9446851
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide?
The IUPAC name of (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide (CID 6523721) is (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide.
What is the SMILES notation for (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide?
The canonical SMILES for (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide is COc1ccccc1/C=C(\C(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide?
The InChIKey is PMDFHWOCBRXABY-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12(21)16(11-13-5-3-4-6-17(13)25-2)18(22)19-14-7-9-15(10-8-14)20(23)24/h3-11H,1-2H3,(H,19,22)/b16-11+.
What are the key properties of (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide?
(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide has a molecular weight of 340.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide is sourced from PubChem (CID 6523721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).