oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane

C31H37NO5 — CID 54586953

IUPACoxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(C(CCOCCN2CCCCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35NO.C2H2O4/c1-2-13-22-30(21-12-1)23-25-31-24-20-29(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28;3-1(4)2(5)6/h3-11,14-19H,1-2,12-13,20-25H2;(H,3,4)(H,5,6)
InChIKeyPOILEWJMSUIZKF-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.46
Rot. Bonds9

About oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane

oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane (PubChem CID 54586953) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
PubChem CID54586953
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Nameoxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(C(CCOCCN2CCCCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35NO.C2H2O4/c1-2-13-22-30(21-12-1)23-25-31-24-20-29(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28;3-1(4)2(5)6/h3-11,14-19H,1-2,12-13,20-25H2;(H,3,4)(H,5,6)
InChIKeyPOILEWJMSUIZKF-UHFFFAOYSA-N
XLogP5.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Azepan-1-yl)ethyl 2,2,2-triphenylacetate;hydrochloride
CID 49860589
2-(Azepan-1-yl)ethyl 3,3,3-triphenylpropanoate;oxalic acid
CID 54585984
N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid
CID 70684164
N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid
CID 70688414
N-methyl-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propan-1-amine;oxalic acid
CID 70688416
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
2-(Azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
CID 54582119
Oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine
CID 70686300
Oxalic acid;1-[2-(3-phenylpropoxy)ethyl]azepane
CID 70692614
1-[2-(3,3,3-Triphenylpropoxy)ethyl]azepane
CID 10873367
2-(Azepan-1-yl)ethyl 3,3,3-triphenylpropanoate
CID 11091238
2-(Azepan-1-yl)ethyl 2,2,2-triphenylacetate
CID 11742484

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
The IUPAC name of oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane (CID 54586953) is oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane.
What is the SMILES notation for oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
The canonical SMILES for oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane is O=C(O)C(=O)O.c1ccc(C(CCOCCN2CCCCCC2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
The InChIKey is POILEWJMSUIZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO.C2H2O4/c1-2-13-22-30(21-12-1)23-25-31-24-20-29(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28;3-1(4)2(5)6/h3-11,14-19H,1-2,12-13,20-25H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane has a molecular weight of 503.64 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane is sourced from PubChem (CID 54586953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).