(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

C17H18O3S — CID 34049038

IUPAC(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(CC)s2)ccc1O
InChIInChI=1S/C17H18O3S/c1-3-13-7-10-17(21-13)15(19)9-6-12-5-8-14(18)16(11-12)20-4-2/h5-11,18H,3-4H2,1-2H3/b9-6+
InChIKeyJPWKFNAWBGRLKT-RMKNXTFCSA-N
MW302.40 g/mol
LogP4.31
Rot. Bonds6

About (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 34049038) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
PubChem CID34049038
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(CC)s2)ccc1O
InChIInChI=1S/C17H18O3S/c1-3-13-7-10-17(21-13)15(19)9-6-12-5-8-14(18)16(11-12)20-4-2/h5-11,18H,3-4H2,1-2H3/b9-6+
InChIKeyJPWKFNAWBGRLKT-RMKNXTFCSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557145
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 9448472
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 27819445
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19557001
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
(1Z,4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-hydroxy-1-phenylpenta-1,4-dien-3-one
CID 171390733
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557160

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 34049038) is (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccc(CC)s2)ccc1O.
What is the InChIKey of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is JPWKFNAWBGRLKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-13-7-10-17(21-13)15(19)9-6-12-5-8-14(18)16(11-12)20-4-2/h5-11,18H,3-4H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 34049038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).