3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate

C23H16NO7- — CID 4081510

IUPAC3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate
SMILESO=C([O-])c1cccc(Oc2ccc(Oc3ccc4c(c3)C(=O)N(CCO)C4=O)cc2)c1
InChIInChI=1S/C23H17NO7/c25-11-10-24-21(26)19-9-8-18(13-20(19)22(24)27)31-16-6-4-15(5-7-16)30-17-3-1-2-14(12-17)23(28)29/h1-9,12-13,25H,10-11H2,(H,28,29)/p-1
InChIKeyFCSSKMQJJMQJBX-UHFFFAOYSA-M
MW418.38 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate

3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate (PubChem CID 4081510) has the molecular formula C23H16NO7- and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate.

Molecular Properties

Compound Name3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate
PubChem CID4081510
Molecular FormulaC23H16NO7-
Molecular Weight418.38 g/mol
Exact Mass418.09
IUPAC Name3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate
SMILESO=C([O-])c1cccc(Oc2ccc(Oc3ccc4c(c3)C(=O)N(CCO)C4=O)cc2)c1
InChIInChI=1S/C23H17NO7/c25-11-10-24-21(26)19-9-8-18(13-20(19)22(24)27)31-16-6-4-15(5-7-16)30-17-3-1-2-14(12-17)23(28)29/h1-9,12-13,25H,10-11H2,(H,28,29)/p-1
InChIKeyFCSSKMQJJMQJBX-UHFFFAOYSA-M
XLogP2.22
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetic acid
CID 66713203
2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate
CID 8545542
2-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
CID 126478004
3-(4-nitrophenoxy)benzoate
CID 3680439
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
2-(2-methoxyethyl)-5-[2-(2-methoxyethyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 2232828
4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
CID 3519154
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate?
The IUPAC name of 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate (CID 4081510) is 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate.
What is the SMILES notation for 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate?
The canonical SMILES for 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate is O=C([O-])c1cccc(Oc2ccc(Oc3ccc4c(c3)C(=O)N(CCO)C4=O)cc2)c1.
What is the InChIKey of 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate?
The InChIKey is FCSSKMQJJMQJBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17NO7/c25-11-10-24-21(26)19-9-8-18(13-20(19)22(24)27)31-16-6-4-15(5-7-16)30-17-3-1-2-14(12-17)23(28)29/h1-9,12-13,25H,10-11H2,(H,28,29)/p-1.
What are the key properties of 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate?
3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate has a molecular weight of 418.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate is sourced from PubChem (CID 4081510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).