bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C30H42O4S — CID 67253887

IUPACbicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESC1CC2CC2C1.CCOC(CCc1ccc(SC)cc1)c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C24H32O4S.C6H10/c1-7-27-21(13-10-18-8-11-20(29-6)12-9-18)19-14-16(2)22(17(3)15-19)28-24(4,5)23(25)26;1-2-5-4-6(5)3-1/h8-9,11-12,14-15,21H,7,10,13H2,1-6H3,(H,25,26);5-6H,1-4H2
InChIKeyHRWQHQUHIJWTHC-UHFFFAOYSA-N
MW498.73 g/mol
LogP7.78
Rot. Bonds10

About bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 67253887) has the molecular formula C30H42O4S and a molecular weight of 498.73 g/mol. Its IUPAC name is bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID67253887
Molecular FormulaC30H42O4S
Molecular Weight498.73 g/mol
Exact Mass498.28
IUPAC Namebicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESC1CC2CC2C1.CCOC(CCc1ccc(SC)cc1)c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C24H32O4S.C6H10/c1-7-27-21(13-10-18-8-11-20(29-6)12-9-18)19-14-16(2)22(17(3)15-19)28-24(4,5)23(25)26;1-2-5-4-6(5)3-1/h8-9,11-12,14-15,21H,7,10,13H2,1-6H3,(H,25,26);5-6H,1-4H2
InChIKeyHRWQHQUHIJWTHC-UHFFFAOYSA-N
XLogP7.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid 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 bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 67253887) is bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is C1CC2CC2C1.CCOC(CCc1ccc(SC)cc1)c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is HRWQHQUHIJWTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4S.C6H10/c1-7-27-21(13-10-18-8-11-20(29-6)12-9-18)19-14-16(2)22(17(3)15-19)28-24(4,5)23(25)26;1-2-5-4-6(5)3-1/h8-9,11-12,14-15,21H,7,10,13H2,1-6H3,(H,25,26);5-6H,1-4H2.
What are the key properties of bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 498.73 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67253887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).