N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide

C28H41NO3S — CID 10050467

IUPACN-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H41NO3S/c1-4-5-20-29(2)28(31)11-9-7-6-8-10-21-33-27(22-23-12-16-25(30)17-13-23)24-14-18-26(32-3)19-15-24/h12-19,27,30H,4-11,20-22H2,1-3H3
InChIKeyQGDYFSWAYPPTSR-UHFFFAOYSA-N
MW471.71 g/mol
LogP7.02
Rot. Bonds16

About N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide

N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide (PubChem CID 10050467) has the molecular formula C28H41NO3S and a molecular weight of 471.71 g/mol. Its IUPAC name is N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide.

Molecular Properties

Compound NameN-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
PubChem CID10050467
Molecular FormulaC28H41NO3S
Molecular Weight471.71 g/mol
Exact Mass471.28
IUPAC NameN-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H41NO3S/c1-4-5-20-29(2)28(31)11-9-7-6-8-10-21-33-27(22-23-12-16-25(30)17-13-23)24-14-18-26(32-3)19-15-24/h12-19,27,30H,4-11,20-22H2,1-3H3
InChIKeyQGDYFSWAYPPTSR-UHFFFAOYSA-N
XLogP7.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
The IUPAC name of N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide (CID 10050467) is N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide.
What is the SMILES notation for N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
The canonical SMILES for N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide is CCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
The InChIKey is QGDYFSWAYPPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3S/c1-4-5-20-29(2)28(31)11-9-7-6-8-10-21-33-27(22-23-12-16-25(30)17-13-23)24-14-18-26(32-3)19-15-24/h12-19,27,30H,4-11,20-22H2,1-3H3.
What are the key properties of N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide has a molecular weight of 471.71 g/mol, XLogP of 7.02, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide is sourced from PubChem (CID 10050467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).