3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol

C25H30O4S — CID 150251022

IUPAC3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(OC)c(-c3ccc(CO)c(CO)c3)s2)c(C)c1
InChIInChI=1S/C25H30O4S/c1-5-25(28,6-2)20-9-10-21(16(3)11-20)23-13-22(29-4)24(30-23)17-7-8-18(14-26)19(12-17)15-27/h7-13,26-28H,5-6,14-15H2,1-4H3
InChIKeyFZNZUSMAGTXVQD-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.39
Rot. Bonds8

About 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol

3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol (PubChem CID 150251022) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol
PubChem CID150251022
Molecular FormulaC25H30O4S
Molecular Weight426.58 g/mol
Exact Mass426.19
IUPAC Name3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(OC)c(-c3ccc(CO)c(CO)c3)s2)c(C)c1
InChIInChI=1S/C25H30O4S/c1-5-25(28,6-2)20-9-10-21(16(3)11-20)23-13-22(29-4)24(30-23)17-7-8-18(14-26)19(12-17)15-27/h7-13,26-28H,5-6,14-15H2,1-4H3
InChIKeyFZNZUSMAGTXVQD-UHFFFAOYSA-N
XLogP5.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol
CID 157458341
3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol
CID 174444098
3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
CID 10225161
3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 10182294
[2-methoxy-5-(4-methylthiophen-2-yl)phenyl]methanol
CID 172650126
3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol
CID 91399475
1-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
CID 58480139
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate
CID 143366332
4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
CID 140556409

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The IUPAC name of 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol (CID 150251022) is 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The canonical SMILES for 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol is CCC(O)(CC)c1ccc(-c2cc(OC)c(-c3ccc(CO)c(CO)c3)s2)c(C)c1.
What is the InChIKey of 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol?
The InChIKey is FZNZUSMAGTXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S/c1-5-25(28,6-2)20-9-10-21(16(3)11-20)23-13-22(29-4)24(30-23)17-7-8-18(14-26)19(12-17)15-27/h7-13,26-28H,5-6,14-15H2,1-4H3.
What are the key properties of 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol?
3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol has a molecular weight of 426.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol is sourced from PubChem (CID 150251022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).