(3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone

C21H20O3S — CID 90645571

IUPAC(3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone
SMILESCC(C)COc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIInChI=1S/C21H20O3S/c1-14(2)13-24-18-8-4-5-15(12-18)19-9-10-20(25-19)21(23)16-6-3-7-17(22)11-16/h3-12,14,22H,13H2,1-2H3
InChIKeyWRPCMMUXHGQTKF-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.39
Rot. Bonds6

About (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone

(3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone (PubChem CID 90645571) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone
PubChem CID90645571
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name(3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone
SMILESCC(C)COc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIInChI=1S/C21H20O3S/c1-14(2)13-24-18-8-4-5-15(12-18)19-9-10-20(25-19)21(23)16-6-3-7-17(22)11-16/h3-12,14,22H,13H2,1-2H3
InChIKeyWRPCMMUXHGQTKF-UHFFFAOYSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone?
The IUPAC name of (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone (CID 90645571) is (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone.
What is the SMILES notation for (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone is CC(C)COc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1.
What is the InChIKey of (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone?
The InChIKey is WRPCMMUXHGQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-14(2)13-24-18-8-4-5-15(12-18)19-9-10-20(25-19)21(23)16-6-3-7-17(22)11-16/h3-12,14,22H,13H2,1-2H3.
What are the key properties of (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone?
(3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone has a molecular weight of 352.46 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[5-[3-(2-methylpropoxy)phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 90645571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).