(4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone

C25H22O4S — CID 22753275

IUPAC(4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone
SMILESCC(C)(C)Oc1ccc(C2=C(C(=O)c3ccc(O)cc3)c3ccccc3S2=O)cc1
InChIInChI=1S/C25H22O4S/c1-25(2,3)29-19-14-10-17(11-15-19)24-22(20-6-4-5-7-21(20)30(24)28)23(27)16-8-12-18(26)13-9-16/h4-15,26H,1-3H3
InChIKeyWLJMWHKMVOJJLK-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.44
Rot. Bonds4

About (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone

(4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone (PubChem CID 22753275) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone
PubChem CID22753275
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name(4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone
SMILESCC(C)(C)Oc1ccc(C2=C(C(=O)c3ccc(O)cc3)c3ccccc3S2=O)cc1
InChIInChI=1S/C25H22O4S/c1-25(2,3)29-19-14-10-17(11-15-19)24-22(20-6-4-5-7-21(20)30(24)28)23(27)16-8-12-18(26)13-9-16/h4-15,26H,1-3H3
InChIKeyWLJMWHKMVOJJLK-UHFFFAOYSA-N
XLogP5.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone
CID 22753416
[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone
CID 22753324
(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
(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone
CID 22753385
4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 67725962
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
(4-tert-butylphenyl)-[4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenoxy]benzoyl]phenyl]methanone
CID 162436505
[4-[4-[9-[4-[(2-methylpropan-2-yl)oxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-phenylmethanone
CID 142193506
2-[(2-methylpropan-2-yl)oxy]phenol;4-[(2-methylpropan-2-yl)oxy]phenol
CID 137362821

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone (CID 22753275) is (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone is CC(C)(C)Oc1ccc(C2=C(C(=O)c3ccc(O)cc3)c3ccccc3S2=O)cc1.
What is the InChIKey of (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone?
The InChIKey is WLJMWHKMVOJJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c1-25(2,3)29-19-14-10-17(11-15-19)24-22(20-6-4-5-7-21(20)30(24)28)23(27)16-8-12-18(26)13-9-16/h4-15,26H,1-3H3.
What are the key properties of (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone?
(4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone has a molecular weight of 418.51 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 22753275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).