(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

C22H21NO7 — CID 16569725

IUPAC(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)OC
InChIInChI=1S/C22H21NO7/c1-4-29-18-10-9-14(11-17(18)22(27)30-13(2)21(26)28-3)12-23-19(24)15-7-5-6-8-16(15)20(23)25/h5-11,13H,4,12H2,1-3H3
InChIKeyZCKRVRFTYCRNOV-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.60
Rot. Bonds7

About (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (PubChem CID 16569725) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
PubChem CID16569725
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)OC
InChIInChI=1S/C22H21NO7/c1-4-29-18-10-9-14(11-17(18)22(27)30-13(2)21(26)28-3)12-23-19(24)15-7-5-6-8-16(15)20(23)25/h5-11,13H,4,12H2,1-3H3
InChIKeyZCKRVRFTYCRNOV-UHFFFAOYSA-N
XLogP2.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 42974938
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691586
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(3-methylbutyl)benzamide
CID 26253288
methyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]oxymethyl]furan-3-carboxylate
CID 31120826
[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691629
[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691627
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 55659737
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224613
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methyl-N-(4-methylphenyl)benzamide
CID 60621841
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55458253

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (CID 16569725) is (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)OC.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The InChIKey is ZCKRVRFTYCRNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-4-29-18-10-9-14(11-17(18)22(27)30-13(2)21(26)28-3)12-23-19(24)15-7-5-6-8-16(15)20(23)25/h5-11,13H,4,12H2,1-3H3.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate has a molecular weight of 411.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is sourced from PubChem (CID 16569725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).