ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate

C18H18O3Se — CID 6375627

IUPACethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)cc1)[Se]c1ccccc1
InChIInChI=1S/C18H18O3Se/c1-3-21-18(19)17(22-16-7-5-4-6-8-16)13-14-9-11-15(20-2)12-10-14/h4-13H,3H2,1-2H3/b17-13+
InChIKeyHPXKBRPKBDDMFP-GHRIWEEISA-N
MW361.30 g/mol
LogP2.63
Rot. Bonds6

About ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate

ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate (PubChem CID 6375627) has the molecular formula C18H18O3Se and a molecular weight of 361.30 g/mol. Its IUPAC name is ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate
PubChem CID6375627
Molecular FormulaC18H18O3Se
Molecular Weight361.30 g/mol
Exact Mass362.04
IUPAC Nameethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)cc1)[Se]c1ccccc1
InChIInChI=1S/C18H18O3Se/c1-3-21-18(19)17(22-16-7-5-4-6-8-16)13-14-9-11-15(20-2)12-10-14/h4-13H,3H2,1-2H3/b17-13+
InChIKeyHPXKBRPKBDDMFP-GHRIWEEISA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
ethyl (E)-2-phenylselanylhex-2-enoate
CID 12631119
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CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
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CID 135035032
(Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enal
CID 46183091
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
ethyl 2-fluoro-3-(4-phenoxyphenyl)prop-2-enoate
CID 625408
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate (CID 6375627) is ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate is CCOC(=O)/C(=C\c1ccc(OC)cc1)[Se]c1ccccc1.
What is the InChIKey of ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate?
The InChIKey is HPXKBRPKBDDMFP-GHRIWEEISA-N. The full InChI is InChI=1S/C18H18O3Se/c1-3-21-18(19)17(22-16-7-5-4-6-8-16)13-14-9-11-15(20-2)12-10-14/h4-13H,3H2,1-2H3/b17-13+.
What are the key properties of ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate?
ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate has a molecular weight of 361.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate is sourced from PubChem (CID 6375627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).