[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C20H17NO6 — CID 4914658

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(C(=O)C(C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H17NO6/c1-12(18(23)13-7-9-14(26-2)10-8-13)27-17(22)11-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-10,12H,11H2,1-2H3
InChIKeyAPSSHFCXNRPNIV-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.11
Rot. Bonds6

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 4914658) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID4914658
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(C(=O)C(C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H17NO6/c1-12(18(23)13-7-9-14(26-2)10-8-13)27-17(22)11-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-10,12H,11H2,1-2H3
InChIKeyAPSSHFCXNRPNIV-UHFFFAOYSA-N
XLogP2.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
3-((1,3-Dioxoisoindolin-2-yl)methyl)-4-methoxybenzaldehyde
CID 818605
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
2-[2-(4-Fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
Methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
CID 728514
2-acetyl-4-methylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 733522
2-ethoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 734115
2-[2-(3-isopropoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1262692
2,5-dimethylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2193449
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
[2-(2-Methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24980588

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 4914658) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is COc1ccc(C(=O)C(C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is APSSHFCXNRPNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-12(18(23)13-7-9-14(26-2)10-8-13)27-17(22)11-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-10,12H,11H2,1-2H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 367.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 4914658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).