3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol

C27H34O3S — CID 10225161

IUPAC3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
SMILESCCc1cc(C(O)(CC)CC)ccc1-c1cc(CCc2ccc(CO)c(CO)c2)cs1
InChIInChI=1S/C27H34O3S/c1-4-21-15-24(27(30,5-2)6-3)11-12-25(21)26-14-20(18-31-26)8-7-19-9-10-22(16-28)23(13-19)17-29/h9-15,18,28-30H,4-8,16-17H2,1-3H3
InChIKeyAFYWUKPPBPWKAM-UHFFFAOYSA-N
MW438.63 g/mol
LogP5.75
Rot. Bonds10

About 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol

3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol (PubChem CID 10225161) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
PubChem CID10225161
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Name3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
SMILESCCc1cc(C(O)(CC)CC)ccc1-c1cc(CCc2ccc(CO)c(CO)c2)cs1
InChIInChI=1S/C27H34O3S/c1-4-21-15-24(27(30,5-2)6-3)11-12-25(21)26-14-20(18-31-26)8-7-19-9-10-22(16-28)23(13-19)17-29/h9-15,18,28-30H,4-8,16-17H2,1-3H3
InChIKeyAFYWUKPPBPWKAM-UHFFFAOYSA-N
XLogP5.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol with MolForge

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Related Compounds

3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
3-(3-ethyl-4-thiophen-2-ylphenyl)pentan-3-ol
CID 174386956
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
CID 140556409
3-(4-chloro-3-ethylphenyl)pentan-3-ol
CID 91655907
3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 150251022
(2,4-diethylphenyl)methanol
CID 21414896
2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11977557
3-(4-ethylphenyl)pentan-3-ol
CID 62543234
3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol
CID 91399475
2-[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]ethanol
CID 118150619
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol?
The IUPAC name of 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol (CID 10225161) is 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol?
The canonical SMILES for 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol is CCc1cc(C(O)(CC)CC)ccc1-c1cc(CCc2ccc(CO)c(CO)c2)cs1.
What is the InChIKey of 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol?
The InChIKey is AFYWUKPPBPWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3S/c1-4-21-15-24(27(30,5-2)6-3)11-12-25(21)26-14-20(18-31-26)8-7-19-9-10-22(16-28)23(13-19)17-29/h9-15,18,28-30H,4-8,16-17H2,1-3H3.
What are the key properties of 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol?
3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol has a molecular weight of 438.63 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol is sourced from PubChem (CID 10225161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).