ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate

C38H34N2O10 — CID 67111404

IUPACethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate
SMILESCCCOc1ccc(Oc2ccc3c(c2)C(=O)N(C(C(=O)OCC)N2C(=O)c4ccc(Oc5ccc(OCCC)cc5)cc4C2=O)C3=O)cc1
InChIInChI=1S/C38H34N2O10/c1-4-19-47-23-7-11-25(12-8-23)49-27-15-17-29-31(21-27)36(43)39(34(29)41)33(38(45)46-6-3)40-35(42)30-18-16-28(22-32(30)37(40)44)50-26-13-9-24(10-14-26)48-20-5-2/h7-18,21-22,33H,4-6,19-20H2,1-3H3
InChIKeyQOLKHJKHIYEZFF-UHFFFAOYSA-N
MW678.69 g/mol
LogP6.63
Rot. Bonds14

About ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate

ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate (PubChem CID 67111404) has the molecular formula C38H34N2O10 and a molecular weight of 678.69 g/mol. Its IUPAC name is ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate
PubChem CID67111404
Molecular FormulaC38H34N2O10
Molecular Weight678.69 g/mol
Exact Mass678.22
IUPAC Nameethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate
SMILESCCCOc1ccc(Oc2ccc3c(c2)C(=O)N(C(C(=O)OCC)N2C(=O)c4ccc(Oc5ccc(OCCC)cc5)cc4C2=O)C3=O)cc1
InChIInChI=1S/C38H34N2O10/c1-4-19-47-23-7-11-25(12-8-23)49-27-15-17-29-31(21-27)36(43)39(34(29)41)33(38(45)46-6-3)40-35(42)30-18-16-28(22-32(30)37(40)44)50-26-13-9-24(10-14-26)48-20-5-2/h7-18,21-22,33H,4-6,19-20H2,1-3H3
InChIKeyQOLKHJKHIYEZFF-UHFFFAOYSA-N
XLogP6.63
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate with MolForge

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Related Compounds

2-(1-hydroxypropan-2-yl)-5-[2-(1-hydroxypropan-2-yl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 171422463
ethyl 2-[5-[4-(4-fluorophenoxy)phenoxy]-1,3-dioxoisoindol-2-yl]acetate
CID 66712997
2-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816547
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetic acid
CID 66713203
5-(4-aminophenoxy)-2-(2-methylpropyl)isoindole-1,3-dione
CID 8545276
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
O-ethyl 4-propoxybenzenecarbothioate
CID 131848958
4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
CID 3519154

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate?
The IUPAC name of ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate (CID 67111404) is ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate?
The canonical SMILES for ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate is CCCOc1ccc(Oc2ccc3c(c2)C(=O)N(C(C(=O)OCC)N2C(=O)c4ccc(Oc5ccc(OCCC)cc5)cc4C2=O)C3=O)cc1.
What is the InChIKey of ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate?
The InChIKey is QOLKHJKHIYEZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O10/c1-4-19-47-23-7-11-25(12-8-23)49-27-15-17-29-31(21-27)36(43)39(34(29)41)33(38(45)46-6-3)40-35(42)30-18-16-28(22-32(30)37(40)44)50-26-13-9-24(10-14-26)48-20-5-2/h7-18,21-22,33H,4-6,19-20H2,1-3H3.
What are the key properties of ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate?
ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate has a molecular weight of 678.69 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis[1,3-dioxo-5-(4-propoxyphenoxy)isoindol-2-yl]acetate is sourced from PubChem (CID 67111404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).