3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol

C25H30O4S — CID 22606897

IUPAC3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(COc3ccc(CO)c(CO)c3)cs2)c(C)c1
InChIInChI=1S/C25H30O4S/c1-4-25(28,5-2)21-7-9-23(17(3)10-21)24-11-18(16-30-24)15-29-22-8-6-19(13-26)20(12-22)14-27/h6-12,16,26-28H,4-5,13-15H2,1-3H3
InChIKeyOFVULOGRSNMPSQ-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.29
Rot. Bonds9

About 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol

3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol (PubChem CID 22606897) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
PubChem CID22606897
Molecular FormulaC25H30O4S
Molecular Weight426.58 g/mol
Exact Mass426.19
IUPAC Name3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(COc3ccc(CO)c(CO)c3)cs2)c(C)c1
InChIInChI=1S/C25H30O4S/c1-4-25(28,5-2)21-7-9-23(17(3)10-21)24-11-18(16-30-24)15-29-22-8-6-19(13-26)20(12-22)14-27/h6-12,16,26-28H,4-5,13-15H2,1-3H3
InChIKeyOFVULOGRSNMPSQ-UHFFFAOYSA-N
XLogP5.29
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-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

3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol
CID 159652587
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
CID 10225161
3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol
CID 174444098
4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
CID 140556409
3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 150251022
3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 10182294
2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11977557
(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol
CID 86759394
3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol
CID 91399475
3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol
CID 70143317

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The IUPAC name of 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol (CID 22606897) is 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The canonical SMILES for 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol is CCC(O)(CC)c1ccc(-c2cc(COc3ccc(CO)c(CO)c3)cs2)c(C)c1.
What is the InChIKey of 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The InChIKey is OFVULOGRSNMPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S/c1-4-25(28,5-2)21-7-9-23(17(3)10-21)24-11-18(16-30-24)15-29-22-8-6-19(13-26)20(12-22)14-27/h6-12,16,26-28H,4-5,13-15H2,1-3H3.
What are the key properties of 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol?
3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol has a molecular weight of 426.58 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol is sourced from PubChem (CID 22606897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).