(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide

C21H21N3O5 — CID 9225849

IUPAC(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NNC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C21H21N3O5/c1-14-7-9-17(28-2)15(11-14)8-10-19(25)22-23-20(26)12-24-16-5-3-4-6-18(16)29-13-21(24)27/h3-11H,12-13H2,1-2H3,(H,22,25)(H,23,26)/b10-8+
InChIKeyWSWAXBJGXVQFPD-CSKARUKUSA-N
MW395.42 g/mol
LogP1.59
Rot. Bonds5

About (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide

(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide (PubChem CID 9225849) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
PubChem CID9225849
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NNC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C21H21N3O5/c1-14-7-9-17(28-2)15(11-14)8-10-19(25)22-23-20(26)12-24-16-5-3-4-6-18(16)29-13-21(24)27/h3-11H,12-13H2,1-2H3,(H,22,25)(H,23,26)/b10-8+
InChIKeyWSWAXBJGXVQFPD-CSKARUKUSA-N
XLogP1.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide with MolForge

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Related Compounds

(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
CID 9236639
N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9236472
5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9225858
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9264232
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 9236392
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 8982308
2-(3-fluorophenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]acetohydrazide
CID 9237538
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
(5-chloro-2-methoxyphenyl)methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55422262

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide (CID 9225849) is (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide is COc1ccc(C)cc1/C=C/C(=O)NNC(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
The InChIKey is WSWAXBJGXVQFPD-CSKARUKUSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-7-9-17(28-2)15(11-14)8-10-19(25)22-23-20(26)12-24-16-5-3-4-6-18(16)29-13-21(24)27/h3-11H,12-13H2,1-2H3,(H,22,25)(H,23,26)/b10-8+.
What are the key properties of (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide has a molecular weight of 395.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9225849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).