methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid

C18H25NO7 — CID 2944554

IUPACmethyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid
SMILESCOC(=O)c1ccccc1OCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO3.C2H2O4/c1-19-16(18)14-8-4-5-9-15(14)20-13-12-17-10-6-2-3-7-11-17;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyMNVPFQGLGIDIPS-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid

methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid (PubChem CID 2944554) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid.

Molecular Properties

Compound Namemethyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid
PubChem CID2944554
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Namemethyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid
SMILESCOC(=O)c1ccccc1OCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO3.C2H2O4/c1-19-16(18)14-8-4-5-9-15(14)20-13-12-17-10-6-2-3-7-11-17;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyMNVPFQGLGIDIPS-UHFFFAOYSA-N
XLogP1.88
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid?
The IUPAC name of methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid (CID 2944554) is methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid.
What is the SMILES notation for methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid?
The canonical SMILES for methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid is COC(=O)c1ccccc1OCCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid?
The InChIKey is MNVPFQGLGIDIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C2H2O4/c1-19-16(18)14-8-4-5-9-15(14)20-13-12-17-10-6-2-3-7-11-17;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid?
methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid has a molecular weight of 367.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azepan-1-yl)ethoxy]benzoate;oxalic acid is sourced from PubChem (CID 2944554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).