2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide

C22H22Cl2N2O4 — CID 40886784

IUPAC2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C22H22Cl2N2O4/c1-4-9-26-17-7-6-15(11-19(17)30-13-22(2,3)21(26)28)25-20(27)12-29-18-8-5-14(23)10-16(18)24/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,25,27)
InChIKeyUZCAWBNLACWXFN-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.95
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide

2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide (PubChem CID 40886784) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide
PubChem CID40886784
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C22H22Cl2N2O4/c1-4-9-26-17-7-6-15(11-19(17)30-13-22(2,3)21(26)28)25-20(27)12-29-18-8-5-14(23)10-16(18)24/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,25,27)
InChIKeyUZCAWBNLACWXFN-UHFFFAOYSA-N
XLogP4.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide
CID 40886798
5-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-methoxybenzamide
CID 40887452
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
CID 40886777
[2-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40886745
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
CID 40886780
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 30377507
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
CID 40887439
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377346
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide (CID 40886784) is 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide is C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide?
The InChIKey is UZCAWBNLACWXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-4-9-26-17-7-6-15(11-19(17)30-13-22(2,3)21(26)28)25-20(27)12-29-18-8-5-14(23)10-16(18)24/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,25,27).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide?
2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide has a molecular weight of 449.33 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 40886784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).