[3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate

C17H21NO5Se — CID 59955857

IUPAC[3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate
SMILESCCN1C(=C(COC(C)=O)COC(C)=O)[Se]c2ccc(OC)cc21
InChIInChI=1S/C17H21NO5Se/c1-5-18-15-8-14(21-4)6-7-16(15)24-17(18)13(9-22-11(2)19)10-23-12(3)20/h6-8H,5,9-10H2,1-4H3
InChIKeyYYGMZYLASJFVJQ-UHFFFAOYSA-N
MW398.32 g/mol
LogP1.20
Rot. Bonds6

About [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate

[3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate (PubChem CID 59955857) has the molecular formula C17H21NO5Se and a molecular weight of 398.32 g/mol. Its IUPAC name is [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate
PubChem CID59955857
Molecular FormulaC17H21NO5Se
Molecular Weight398.32 g/mol
Exact Mass399.06
IUPAC Name[3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate
SMILESCCN1C(=C(COC(C)=O)COC(C)=O)[Se]c2ccc(OC)cc21
InChIInChI=1S/C17H21NO5Se/c1-5-18-15-8-14(21-4)6-7-16(15)24-17(18)13(9-22-11(2)19)10-23-12(3)20/h6-8H,5,9-10H2,1-4H3
InChIKeyYYGMZYLASJFVJQ-UHFFFAOYSA-N
XLogP1.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole
CID 177430740
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
CID 2894069
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
1-ethyl-7-methoxy-5-methyl-1,5-benzodiazepine-2,4-dione
CID 68674815
5-ethyl-7-methoxy-1,3,3-trimethyl-1,5-benzodiazepine-2,4-dione
CID 68674859
(5-methoxy-1H-indol-2-yl)methyl acetate
CID 22766960
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
ethyl acetate;4-methoxybenzoic acid
CID 158342660
2-(6-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)ethyl acetate
CID 15982399
6-methoxy-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61356415
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
[1,2-bis(4-methoxyphenyl)-2-oxoethyl] 2-acetyloxyacetate
CID 163632936

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate (CID 59955857) is [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate is CCN1C(=C(COC(C)=O)COC(C)=O)[Se]c2ccc(OC)cc21.
What is the InChIKey of [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate?
The InChIKey is YYGMZYLASJFVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5Se/c1-5-18-15-8-14(21-4)6-7-16(15)24-17(18)13(9-22-11(2)19)10-23-12(3)20/h6-8H,5,9-10H2,1-4H3.
What are the key properties of [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate?
[3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate has a molecular weight of 398.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)propyl] acetate is sourced from PubChem (CID 59955857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).