(E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one

C21H18O3S — CID 22025587

IUPAC(E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)cc1
InChIInChI=1S/C21H18O3S/c1-23-18-9-5-15(6-10-18)19(22)11-7-16-14-17(8-12-20(16)24-2)21-4-3-13-25-21/h3-14H,1-2H3/b11-7+
InChIKeyAYMMUKKANAJWLE-YRNVUSSQSA-N
MW350.44 g/mol
LogP5.33
Rot. Bonds6

About (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one (PubChem CID 22025587) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
PubChem CID22025587
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name(E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)cc1
InChIInChI=1S/C21H18O3S/c1-23-18-9-5-15(6-10-18)19(22)11-7-16-14-17(8-12-20(16)24-2)21-4-3-13-25-21/h3-14H,1-2H3/b11-7+
InChIKeyAYMMUKKANAJWLE-YRNVUSSQSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one (CID 22025587) is (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The InChIKey is AYMMUKKANAJWLE-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H18O3S/c1-23-18-9-5-15(6-10-18)19(22)11-7-16-14-17(8-12-20(16)24-2)21-4-3-13-25-21/h3-14H,1-2H3/b11-7+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one has a molecular weight of 350.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).