[2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate

C22H24N2O5 — CID 57207402

IUPAC[2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(OC)cccc1OCCn1ncc2ccccc2c1=O
InChIInChI=1S/C22H24N2O5/c1-3-4-12-20(25)29-21-18(27-2)10-7-11-19(21)28-14-13-24-22(26)17-9-6-5-8-16(17)15-23-24/h5-11,15H,3-4,12-14H2,1-2H3
InChIKeyAEZSMNDIYQLOBM-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.58
Rot. Bonds9

About [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate

[2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate (PubChem CID 57207402) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate.

Molecular Properties

Compound Name[2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate
PubChem CID57207402
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(OC)cccc1OCCn1ncc2ccccc2c1=O
InChIInChI=1S/C22H24N2O5/c1-3-4-12-20(25)29-21-18(27-2)10-7-11-19(21)28-14-13-24-22(26)17-9-6-5-8-16(17)15-23-24/h5-11,15H,3-4,12-14H2,1-2H3
InChIKeyAEZSMNDIYQLOBM-UHFFFAOYSA-N
XLogP3.58
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate?
The IUPAC name of [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate (CID 57207402) is [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate.
What is the SMILES notation for [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate?
The canonical SMILES for [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate is CCCCC(=O)Oc1c(OC)cccc1OCCn1ncc2ccccc2c1=O.
What is the InChIKey of [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate?
The InChIKey is AEZSMNDIYQLOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-4-12-20(25)29-21-18(27-2)10-7-11-19(21)28-14-13-24-22(26)17-9-6-5-8-16(17)15-23-24/h5-11,15H,3-4,12-14H2,1-2H3.
What are the key properties of [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate?
[2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate has a molecular weight of 396.44 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[2-(1-oxophthalazin-2-yl)ethoxy]phenyl] pentanoate is sourced from PubChem (CID 57207402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).