ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate

C26H34N2O5 — CID 10983306

IUPACethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)ccc1OC
InChIInChI=1S/C26H34N2O5/c1-3-32-24(29)17-33-23-16-18(14-15-22(23)31-2)25-20-12-8-9-13-21(20)26(30)28(27-25)19-10-6-4-5-7-11-19/h8-9,14-16,19-21H,3-7,10-13,17H2,1-2H3
InChIKeyUQZKHHAHSZXCLL-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate

ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate (PubChem CID 10983306) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
PubChem CID10983306
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Nameethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)ccc1OC
InChIInChI=1S/C26H34N2O5/c1-3-32-24(29)17-33-23-16-18(14-15-22(23)31-2)25-20-12-8-9-13-21(20)26(30)28(27-25)19-10-6-4-5-7-11-19/h8-9,14-16,19-21H,3-7,10-13,17H2,1-2H3
InChIKeyUQZKHHAHSZXCLL-UHFFFAOYSA-N
XLogP4.49
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate (CID 10983306) is ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)ccc1OC.
What is the InChIKey of ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate?
The InChIKey is UQZKHHAHSZXCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-3-32-24(29)17-33-23-16-18(14-15-22(23)31-2)25-20-12-8-9-13-21(20)26(30)28(27-25)19-10-6-4-5-7-11-19/h8-9,14-16,19-21H,3-7,10-13,17H2,1-2H3.
What are the key properties of ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate?
ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate has a molecular weight of 454.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate is sourced from PubChem (CID 10983306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).