ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate

C21H20O4 — CID 50924324

IUPACethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OC(C#Cc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H20O4/c1-3-24-21(22)15-16-25-20(18-7-5-4-6-8-18)14-11-17-9-12-19(23-2)13-10-17/h4-10,12-13,15-16,20H,3H2,1-2H3/b16-15+
InChIKeyOSGAQQHHSFNAFL-FOCLMDBBSA-N
MW336.39 g/mol
LogP3.88
Rot. Bonds6

About ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate

ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate (PubChem CID 50924324) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate
PubChem CID50924324
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Nameethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OC(C#Cc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H20O4/c1-3-24-21(22)15-16-25-20(18-7-5-4-6-8-18)14-11-17-9-12-19(23-2)13-10-17/h4-10,12-13,15-16,20H,3H2,1-2H3/b16-15+
InChIKeyOSGAQQHHSFNAFL-FOCLMDBBSA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
CID 15881805
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
CID 3124431
diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate
CID 102416979

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate (CID 50924324) is ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate is CCOC(=O)/C=C/OC(C#Cc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate?
The InChIKey is OSGAQQHHSFNAFL-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H20O4/c1-3-24-21(22)15-16-25-20(18-7-5-4-6-8-18)14-11-17-9-12-19(23-2)13-10-17/h4-10,12-13,15-16,20H,3H2,1-2H3/b16-15+.
What are the key properties of ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate?
ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate is sourced from PubChem (CID 50924324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).