3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol

C36H56N2O2 — CID 74326941

IUPAC3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(CCCCCCCCN2CCCCC(CC)(c3cccc(O)c3)C2)C1
InChIInChI=1S/C36H56N2O2/c1-3-35(31-17-15-19-33(39)27-31)21-9-13-25-37(29-35)23-11-7-5-6-8-12-24-38-26-14-10-22-36(4-2,30-38)32-18-16-20-34(40)28-32/h15-20,27-28,39-40H,3-14,21-26,29-30H2,1-2H3
InChIKeyXFXBGPOUAKCCMC-UHFFFAOYSA-N
MW548.86 g/mol
LogP8.41
Rot. Bonds13

About 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol

3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol (PubChem CID 74326941) has the molecular formula C36H56N2O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol.

Molecular Properties

Compound Name3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
PubChem CID74326941
Molecular FormulaC36H56N2O2
Molecular Weight548.86 g/mol
Exact Mass548.43
IUPAC Name3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(CCCCCCCCN2CCCCC(CC)(c3cccc(O)c3)C2)C1
InChIInChI=1S/C36H56N2O2/c1-3-35(31-17-15-19-33(39)27-31)21-9-13-25-37(29-35)23-11-7-5-6-8-12-24-38-26-14-10-22-36(4-2,30-38)32-18-16-20-34(40)28-32/h15-20,27-28,39-40H,3-14,21-26,29-30H2,1-2H3
InChIKeyXFXBGPOUAKCCMC-UHFFFAOYSA-N
XLogP8.41
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 58.41
H-Bond Donors ≤ 52
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 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol?
The IUPAC name of 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol (CID 74326941) is 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol.
What is the SMILES notation for 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol?
The canonical SMILES for 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol is CCC1(c2cccc(O)c2)CCCCN(CCCCCCCCN2CCCCC(CC)(c3cccc(O)c3)C2)C1.
What is the InChIKey of 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol?
The InChIKey is XFXBGPOUAKCCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O2/c1-3-35(31-17-15-19-33(39)27-31)21-9-13-25-37(29-35)23-11-7-5-6-8-12-24-38-26-14-10-22-36(4-2,30-38)32-18-16-20-34(40)28-32/h15-20,27-28,39-40H,3-14,21-26,29-30H2,1-2H3.
What are the key properties of 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol?
3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol has a molecular weight of 548.86 g/mol, XLogP of 8.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol is sourced from PubChem (CID 74326941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).