1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol

C25H36O3S — CID 89171638

IUPAC1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol
SMILESC=C(OC)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)s1
InChIInChI=1S/C25H36O3S/c1-9-25(10-2,23-14-13-21(29-23)18(4)27-8)19-11-12-20(17(3)15-19)28-16-22(26)24(5,6)7/h11-15,22,26H,4,9-10,16H2,1-3,5-8H3
InChIKeyXDRGCIKOCRMXMB-UHFFFAOYSA-N
MW416.63 g/mol
LogP6.57
Rot. Bonds9

About 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol

1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol (PubChem CID 89171638) has the molecular formula C25H36O3S and a molecular weight of 416.63 g/mol. Its IUPAC name is 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol
PubChem CID89171638
Molecular FormulaC25H36O3S
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol
SMILESC=C(OC)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)s1
InChIInChI=1S/C25H36O3S/c1-9-25(10-2,23-14-13-21(29-23)18(4)27-8)19-11-12-20(17(3)15-19)28-16-22(26)24(5,6)7/h11-15,22,26H,4,9-10,16H2,1-3,5-8H3
InChIKeyXDRGCIKOCRMXMB-UHFFFAOYSA-N
XLogP6.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-oxothiophene-2-carboxamide
CID 89171629
methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate
CID 89171639
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid
CID 10388112
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 10391930
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
CID 10321987
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
CID 11315993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol (CID 89171638) is 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol is C=C(OC)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)s1.
What is the InChIKey of 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol?
The InChIKey is XDRGCIKOCRMXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3S/c1-9-25(10-2,23-14-13-21(29-23)18(4)27-8)19-11-12-20(17(3)15-19)28-16-22(26)24(5,6)7/h11-15,22,26H,4,9-10,16H2,1-3,5-8H3.
What are the key properties of 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol?
1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol has a molecular weight of 416.63 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 89171638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).