1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone

C21H23NO4 — CID 60552901

IUPAC1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
SMILESC=CCc1ccc(OCC(=O)N2CCOc3ccccc3C2)c(OC)c1
InChIInChI=1S/C21H23NO4/c1-3-6-16-9-10-19(20(13-16)24-2)26-15-21(23)22-11-12-25-18-8-5-4-7-17(18)14-22/h3-5,7-10,13H,1,6,11-12,14-15H2,2H3
InChIKeyXRFKQFAAGQAWRY-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.22
Rot. Bonds6

About 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone (PubChem CID 60552901) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
PubChem CID60552901
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
SMILESC=CCc1ccc(OCC(=O)N2CCOc3ccccc3C2)c(OC)c1
InChIInChI=1S/C21H23NO4/c1-3-6-16-9-10-19(20(13-16)24-2)26-15-21(23)22-11-12-25-18-8-5-4-7-17(18)14-22/h3-5,7-10,13H,1,6,11-12,14-15H2,2H3
InChIKeyXRFKQFAAGQAWRY-UHFFFAOYSA-N
XLogP3.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-prop-2-enylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041956
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 119645236
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 24683432
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide
CID 17414877
4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
CID 26860602
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 119631826
3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069075
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 120570765

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone (CID 60552901) is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone is C=CCc1ccc(OCC(=O)N2CCOc3ccccc3C2)c(OC)c1.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The InChIKey is XRFKQFAAGQAWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-6-16-9-10-19(20(13-16)24-2)26-15-21(23)22-11-12-25-18-8-5-4-7-17(18)14-22/h3-5,7-10,13H,1,6,11-12,14-15H2,2H3.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone has a molecular weight of 353.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone is sourced from PubChem (CID 60552901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).