oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane

C25H33NO5 — CID 155512264

IUPACoxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(-c2cccc(OCCCCCN3CCCCCC3)c2)cc1
InChIInChI=1S/C23H31NO.C2H2O4/c1-2-8-17-24(16-7-1)18-9-4-10-19-25-23-15-11-14-22(20-23)21-12-5-3-6-13-21;3-1(4)2(5)6/h3,5-6,11-15,20H,1-2,4,7-10,16-19H2;(H,3,4)(H,5,6)
InChIKeyCCVANCIJOHGOIV-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.93
Rot. Bonds8

About oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane

oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane (PubChem CID 155512264) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
PubChem CID155512264
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Nameoxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(-c2cccc(OCCCCCN3CCCCCC3)c2)cc1
InChIInChI=1S/C23H31NO.C2H2O4/c1-2-8-17-24(16-7-1)18-9-4-10-19-25-23-15-11-14-22(20-23)21-12-5-3-6-13-21;3-1(4)2(5)6/h3,5-6,11-15,20H,1-2,4,7-10,16-19H2;(H,3,4)(H,5,6)
InChIKeyCCVANCIJOHGOIV-UHFFFAOYSA-N
XLogP4.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.93
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'}

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Related Compounds

1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
CID 2949977
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane?
The IUPAC name of oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane (CID 155512264) is oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane.
What is the SMILES notation for oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane?
The canonical SMILES for oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane is O=C(O)C(=O)O.c1ccc(-c2cccc(OCCCCCN3CCCCCC3)c2)cc1.
What is the InChIKey of oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane?
The InChIKey is CCVANCIJOHGOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO.C2H2O4/c1-2-8-17-24(16-7-1)18-9-4-10-19-25-23-15-11-14-22(20-23)21-12-5-3-6-13-21;3-1(4)2(5)6/h3,5-6,11-15,20H,1-2,4,7-10,16-19H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane?
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane has a molecular weight of 427.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane is sourced from PubChem (CID 155512264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).