2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide

C26H31ClN2O4 — CID 46372778

IUPAC2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C26H31ClN2O4/c1-5-32-14-6-13-28-24(30)17-29-21-16-19(26(2,3)4)9-12-22(21)33-23(25(29)31)15-18-7-10-20(27)11-8-18/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,30)/b23-15+
InChIKeyIIOWFRHXOVXMNV-HZHRSRAPSA-N
MW471.00 g/mol
LogP4.95
Rot. Bonds8

About 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide

2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide (PubChem CID 46372778) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
PubChem CID46372778
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C26H31ClN2O4/c1-5-32-14-6-13-28-24(30)17-29-21-16-19(26(2,3)4)9-12-22(21)33-23(25(29)31)15-18-7-10-20(27)11-8-18/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,30)/b23-15+
InChIKeyIIOWFRHXOVXMNV-HZHRSRAPSA-N
XLogP4.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-chlorophenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452198
3-(4-Chloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide; oxalic acid
CID 11102013
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
CID 1455749
N-(2-fluorophenyl)-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1455757
N-[(4-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653638
2-(2,6-Dimethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(4-methoxy-phenyl)-acetamide
CID 3225026
6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4613505
2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 954220
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(2,3-dihydro-benzo[1,4]oxazin-4-yl)-ethanone
CID 9843137
6-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 10642106
5-chloro-N-((1-(3,3-dimethylbutanoyl)piperidin-4-yl)methyl)-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamide
CID 24804324
6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66717004

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide (CID 46372778) is 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
The InChIKey is IIOWFRHXOVXMNV-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-5-32-14-6-13-28-24(30)17-29-21-16-19(26(2,3)4)9-12-22(21)33-23(25(29)31)15-18-7-10-20(27)11-8-18/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,30)/b23-15+.
What are the key properties of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide has a molecular weight of 471.00 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 46372778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).