(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone

C25H22O4S — CID 22753416

IUPAC(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone
SMILESCCOc1ccc(C(=O)C2=C(c3ccc(OCC)cc3)S(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22O4S/c1-3-28-19-13-9-17(10-14-19)24(26)23-21-7-5-6-8-22(21)30(27)25(23)18-11-15-20(16-12-18)29-4-2/h5-16H,3-4H2,1-2H3
InChIKeyZPYSIWXIPRDNTP-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.36
Rot. Bonds7

About (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone

(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone (PubChem CID 22753416) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone
PubChem CID22753416
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone
SMILESCCOc1ccc(C(=O)C2=C(c3ccc(OCC)cc3)S(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22O4S/c1-3-28-19-13-9-17(10-14-19)24(26)23-21-7-5-6-8-22(21)30(27)25(23)18-11-15-20(16-12-18)29-4-2/h5-16H,3-4H2,1-2H3
InChIKeyZPYSIWXIPRDNTP-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone
CID 22753385
(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone
CID 22753397
(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-phenylmethanone
CID 22753228
4-(4-ethoxyphenyl)benzamide
CID 163572533
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
(4-ethoxyphenyl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 28880617
1,2,4,5-tetrakis[2-(4-ethoxyphenyl)phenyl]benzene
CID 59789051
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71233054
1-[4-(4-ethoxyphenyl)phenyl]-3-methoxypropan-1-one
CID 82053444
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
(4-ethoxyphenyl)-(2-propoxyphenyl)methanone
CID 115800643

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone (CID 22753416) is (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone is CCOc1ccc(C(=O)C2=C(c3ccc(OCC)cc3)S(=O)c3ccccc32)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone?
The InChIKey is ZPYSIWXIPRDNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c1-3-28-19-13-9-17(10-14-19)24(26)23-21-7-5-6-8-22(21)30(27)25(23)18-11-15-20(16-12-18)29-4-2/h5-16H,3-4H2,1-2H3.
What are the key properties of (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone?
(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone has a molecular weight of 418.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 22753416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).