2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite

C26H38FNO4S — CID 144650919

IUPAC2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite
SMILESCOc1ccc(C(CCCNCCc2ccc(OCCSF)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C26H38FNO4S/c1-19(2)22(21-9-11-23(29-3)26(18-21)31-5)7-6-13-28-14-12-20-8-10-24(25(17-20)30-4)32-15-16-33-27/h8-11,17-19,22,28H,6-7,12-16H2,1-5H3
InChIKeyCOTNBCXSJVWZOS-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.06
Rot. Bonds16

About 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite

2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite (PubChem CID 144650919) has the molecular formula C26H38FNO4S and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite.

Molecular Properties

Compound Name2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite
PubChem CID144650919
Molecular FormulaC26H38FNO4S
Molecular Weight479.66 g/mol
Exact Mass479.25
IUPAC Name2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite
SMILESCOc1ccc(C(CCCNCCc2ccc(OCCSF)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C26H38FNO4S/c1-19(2)22(21-9-11-23(29-3)26(18-21)31-5)7-6-13-28-14-12-20-8-10-24(25(17-20)30-4)32-15-16-33-27/h8-11,17-19,22,28H,6-7,12-16H2,1-5H3
InChIKeyCOTNBCXSJVWZOS-UHFFFAOYSA-N
XLogP6.06
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite?
The IUPAC name of 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite (CID 144650919) is 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite.
What is the SMILES notation for 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite?
The canonical SMILES for 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite is COc1ccc(C(CCCNCCc2ccc(OCCSF)c(OC)c2)C(C)C)cc1OC.
What is the InChIKey of 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite?
The InChIKey is COTNBCXSJVWZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO4S/c1-19(2)22(21-9-11-23(29-3)26(18-21)31-5)7-6-13-28-14-12-20-8-10-24(25(17-20)30-4)32-15-16-33-27/h8-11,17-19,22,28H,6-7,12-16H2,1-5H3.
What are the key properties of 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite?
2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite has a molecular weight of 479.66 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(3,4-dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite is sourced from PubChem (CID 144650919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).