oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane

C20H29NO5 — CID 2944028

IUPACoxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
SMILESC=CCc1ccccc1OCCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27NO.C2H2O4/c1-2-10-17-11-5-6-12-18(17)20-16-9-15-19-13-7-3-4-8-14-19;3-1(4)2(5)6/h2,5-6,11-12H,1,3-4,7-10,13-16H2;(H,3,4)(H,5,6)
InChIKeyCGBMIZAZXFMYCC-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.22
Rot. Bonds7

About oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane

oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane (PubChem CID 2944028) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
PubChem CID2944028
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nameoxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
SMILESC=CCc1ccccc1OCCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27NO.C2H2O4/c1-2-10-17-11-5-6-12-18(17)20-16-9-15-19-13-7-3-4-8-14-19;3-1(4)2(5)6/h2,5-6,11-12H,1,3-4,7-10,13-16H2;(H,3,4)(H,5,6)
InChIKeyCGBMIZAZXFMYCC-UHFFFAOYSA-N
XLogP3.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.22
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
4-methyl-1-[4-(2-prop-2-enylphenoxy)butyl]piperidine
CID 2298260
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
CID 2923042
N-methyl-3-[2-(4-piperidin-1-ylbutoxy)phenyl]propanamide
CID 20719073
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
CID 16614206
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
CID 2961060
1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
CID 70526767

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane?
The IUPAC name of oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane (CID 2944028) is oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane.
What is the SMILES notation for oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane?
The canonical SMILES for oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane is C=CCc1ccccc1OCCCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane?
The InChIKey is CGBMIZAZXFMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.C2H2O4/c1-2-10-17-11-5-6-12-18(17)20-16-9-15-19-13-7-3-4-8-14-19;3-1(4)2(5)6/h2,5-6,11-12H,1,3-4,7-10,13-16H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane?
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane has a molecular weight of 363.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane is sourced from PubChem (CID 2944028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).