4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C29H28O4S — CID 54681454

IUPAC4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCCc3ccccc3)cc2)oc1=O
InChIInChI=1S/C29H28O4S/c1-20(2)24-12-6-7-13-27(24)34-28-25(30)19-26(33-29(28)31)22-14-16-23(17-15-22)32-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,30H,8,11,18H2,1-2H3
InChIKeyGBROWIKWUAXFCO-UHFFFAOYSA-N
MW472.61 g/mol
LogP7.30
Rot. Bonds9

About 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681454) has the molecular formula C29H28O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681454
Molecular FormulaC29H28O4S
Molecular Weight472.61 g/mol
Exact Mass472.17
IUPAC Name4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCCc3ccccc3)cc2)oc1=O
InChIInChI=1S/C29H28O4S/c1-20(2)24-12-6-7-13-27(24)34-28-25(30)19-26(33-29(28)31)22-14-16-23(17-15-22)32-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,30H,8,11,18H2,1-2H3
InChIKeyGBROWIKWUAXFCO-UHFFFAOYSA-N
XLogP7.30
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681454) is 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCCc3ccccc3)cc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is GBROWIKWUAXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4S/c1-20(2)24-12-6-7-13-27(24)34-28-25(30)19-26(33-29(28)31)22-14-16-23(17-15-22)32-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,30H,8,11,18H2,1-2H3.
What are the key properties of 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 472.61 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[4-(3-phenylpropoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).