2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde

C24H20O4S — CID 135278449

IUPAC2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
SMILESCOc1ccc2c(Oc3ccc(OCC=O)cc3)c(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H20O4S/c1-16-3-5-17(6-4-16)24-23(21-12-11-20(26-2)15-22(21)29-24)28-19-9-7-18(8-10-19)27-14-13-25/h3-13,15H,14H2,1-2H3
InChIKeyIJZCCMCIBMAACV-UHFFFAOYSA-N
MW404.49 g/mol
LogP6.26
Rot. Bonds7

About 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde

2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde (PubChem CID 135278449) has the molecular formula C24H20O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
PubChem CID135278449
Molecular FormulaC24H20O4S
Molecular Weight404.49 g/mol
Exact Mass404.11
IUPAC Name2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
SMILESCOc1ccc2c(Oc3ccc(OCC=O)cc3)c(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H20O4S/c1-16-3-5-17(6-4-16)24-23(21-12-11-20(26-2)15-22(21)29-24)28-19-9-7-18(8-10-19)27-14-13-25/h3-13,15H,14H2,1-2H3
InChIKeyIJZCCMCIBMAACV-UHFFFAOYSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 123339946
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]methanol
CID 86730671
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 90343094
2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol
CID 141409052
1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
CID 21253265
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 11326918

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde?
The IUPAC name of 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde (CID 135278449) is 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde is COc1ccc2c(Oc3ccc(OCC=O)cc3)c(-c3ccc(C)cc3)sc2c1.
What is the InChIKey of 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde?
The InChIKey is IJZCCMCIBMAACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4S/c1-16-3-5-17(6-4-16)24-23(21-12-11-20(26-2)15-22(21)29-24)28-19-9-7-18(8-10-19)27-14-13-25/h3-13,15H,14H2,1-2H3.
What are the key properties of 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde?
2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde has a molecular weight of 404.49 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde is sourced from PubChem (CID 135278449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).