ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate

C19H22O5Se — CID 11395726

IUPACethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate
SMILESCCOC(=O)C([Se]c1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H22O5Se/c1-5-24-19(20)18(25-14-9-7-6-8-10-14)13-11-15(21-2)17(23-4)16(12-13)22-3/h6-12,18H,5H2,1-4H3
InChIKeyZSQHSNRKASWGIK-UHFFFAOYSA-N
MW409.34 g/mol
LogP2.35
Rot. Bonds8

About ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate

ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 11395726) has the molecular formula C19H22O5Se and a molecular weight of 409.34 g/mol. Its IUPAC name is ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID11395726
Molecular FormulaC19H22O5Se
Molecular Weight409.34 g/mol
Exact Mass410.06
IUPAC Nameethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate
SMILESCCOC(=O)C([Se]c1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H22O5Se/c1-5-24-19(20)18(25-14-9-7-6-8-10-14)13-11-15(21-2)17(23-4)16(12-13)22-3/h6-12,18H,5H2,1-4H3
InChIKeyZSQHSNRKASWGIK-UHFFFAOYSA-N
XLogP2.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylphenyl)-2-phenylselanylacetate
CID 15180539
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
ethyl (3S)-3-amino-3-(3,4-dimethoxy-5-phenylphenyl)propanoate
CID 140935545
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate
CID 6976853
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
ethyl (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propanoate;hydrochloride
CID 171246116
2-phenyl-4-(3,4,5-trimethoxyphenyl)butanamide
CID 175712395
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
4-(N-ethylanilino)-2-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride
CID 19046560
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate (CID 11395726) is ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate is CCOC(=O)C([Se]c1ccccc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is ZSQHSNRKASWGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5Se/c1-5-24-19(20)18(25-14-9-7-6-8-10-14)13-11-15(21-2)17(23-4)16(12-13)22-3/h6-12,18H,5H2,1-4H3.
What are the key properties of ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate?
ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 409.34 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 11395726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).