(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone

C23H18O4S — CID 22753397

IUPAC(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone
SMILESCCOc1ccc(C(=O)C2=C(c3ccccc3)S(=O)c3cc(O)ccc32)cc1
InChIInChI=1S/C23H18O4S/c1-2-27-18-11-8-15(9-12-18)22(25)21-19-13-10-17(24)14-20(19)28(26)23(21)16-6-4-3-5-7-16/h3-14,24H,2H2,1H3
InChIKeyCQIVUYQZJCDFLY-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.66
Rot. Bonds5

About (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone

(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone (PubChem CID 22753397) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone
PubChem CID22753397
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone
SMILESCCOc1ccc(C(=O)C2=C(c3ccccc3)S(=O)c3cc(O)ccc32)cc1
InChIInChI=1S/C23H18O4S/c1-2-27-18-11-8-15(9-12-18)22(25)21-19-13-10-17(24)14-20(19)28(26)23(21)16-6-4-3-5-7-16/h3-14,24H,2H2,1H3
InChIKeyCQIVUYQZJCDFLY-UHFFFAOYSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone?
The IUPAC name of (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone (CID 22753397) is (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone is CCOc1ccc(C(=O)C2=C(c3ccccc3)S(=O)c3cc(O)ccc32)cc1.
What is the InChIKey of (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone?
The InChIKey is CQIVUYQZJCDFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c1-2-27-18-11-8-15(9-12-18)22(25)21-19-13-10-17(24)14-20(19)28(26)23(21)16-6-4-3-5-7-16/h3-14,24H,2H2,1H3.
What are the key properties of (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone?
(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone has a molecular weight of 390.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 22753397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).