2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid

C31H35NO6 — CID 54585984

IUPAC2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C29H33NO2.C2H2O4/c31-28(32-23-22-30-20-12-1-2-13-21-30)24-29(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;3-1(4)2(5)6/h3-11,14-19H,1-2,12-13,20-24H2;(H,3,4)(H,5,6)
InChIKeyOLOISSQXARPZEX-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.99
Rot. Bonds8

About 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid

2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid (PubChem CID 54585984) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid
PubChem CID54585984
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Name2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C29H33NO2.C2H2O4/c31-28(32-23-22-30-20-12-1-2-13-21-30)24-29(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;3-1(4)2(5)6/h3-11,14-19H,1-2,12-13,20-24H2;(H,3,4)(H,5,6)
InChIKeyOLOISSQXARPZEX-UHFFFAOYSA-N
XLogP4.99
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid?
The IUPAC name of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid (CID 54585984) is 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid.
What is the SMILES notation for 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid?
The canonical SMILES for 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid is O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid?
The InChIKey is OLOISSQXARPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2.C2H2O4/c31-28(32-23-22-30-20-12-1-2-13-21-30)24-29(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;3-1(4)2(5)6/h3-11,14-19H,1-2,12-13,20-24H2;(H,3,4)(H,5,6).
What are the key properties of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid?
2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid has a molecular weight of 517.62 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid is sourced from PubChem (CID 54585984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).