2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate

C44H44N2O15 — CID 159573784

IUPAC2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1.O=C(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO7.C12H16O4.C10H7NO4/c1-22(2,28)19(25)14-7-9-15(10-8-14)29-11-12-30-18(24)13-23-20(26)16-5-3-4-6-17(16)21(23)27;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h3-10,28H,11-13H2,1-2H3;3-6,13,15H,7-8H2,1-2H3;1-4H,5H2,(H,12,13)
InChIKeyMIDLKKBFRDBCPS-UHFFFAOYSA-N
MW840.83 g/mol
LogP3.24
Rot. Bonds15

About 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate

2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 159573784) has the molecular formula C44H44N2O15 and a molecular weight of 840.83 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID159573784
Molecular FormulaC44H44N2O15
Molecular Weight840.83 g/mol
Exact Mass840.27
IUPAC Name2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1.O=C(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO7.C12H16O4.C10H7NO4/c1-22(2,28)19(25)14-7-9-15(10-8-14)29-11-12-30-18(24)13-23-20(26)16-5-3-4-6-17(16)21(23)27;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h3-10,28H,11-13H2,1-2H3;3-6,13,15H,7-8H2,1-2H3;1-4H,5H2,(H,12,13)
InChIKeyMIDLKKBFRDBCPS-UHFFFAOYSA-N
XLogP3.24
TPSA251.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.83
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 159573784) is 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate is CC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1.O=C(O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is MIDLKKBFRDBCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7.C12H16O4.C10H7NO4/c1-22(2,28)19(25)14-7-9-15(10-8-14)29-11-12-30-18(24)13-23-20(26)16-5-3-4-6-17(16)21(23)27;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h3-10,28H,11-13H2,1-2H3;3-6,13,15H,7-8H2,1-2H3;1-4H,5H2,(H,12,13).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 840.83 g/mol, XLogP of 3.24, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 159573784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).