(E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C17H18O3S — CID 25147699

IUPAC(E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C17H18O3S/c1-4-20-17-10-6-13(19-3)11-15(17)16(18)9-8-14-7-5-12(2)21-14/h5-11H,4H2,1-3H3/b9-8+
InChIKeyMQOPWZWAQKTNRT-CMDGGOBGSA-N
MW302.40 g/mol
LogP4.36
Rot. Bonds6

About (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 25147699) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID25147699
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C17H18O3S/c1-4-20-17-10-6-13(19-3)11-15(17)16(18)9-8-14-7-5-12(2)21-14/h5-11H,4H2,1-3H3/b9-8+
InChIKeyMQOPWZWAQKTNRT-CMDGGOBGSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.36
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-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 25147699) is (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is CCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(C)s1.
What is the InChIKey of (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is MQOPWZWAQKTNRT-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18O3S/c1-4-20-17-10-6-13(19-3)11-15(17)16(18)9-8-14-7-5-12(2)21-14/h5-11H,4H2,1-3H3/b9-8+.
What are the key properties of (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethoxy-5-methoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 25147699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).