2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid

C24H26N2O8 — CID 18318868

IUPAC2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid
SMILESCN1C(=O)N(CC(CC(=O)c2ccc3c4c(oc3c2)CCCC4)(C(=O)O)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C24H26N2O8/c1-23(2)19(28)26(22(33)25(23)3)12-24(20(29)30,21(31)32)11-16(27)13-8-9-15-14-6-4-5-7-17(14)34-18(15)10-13/h8-10H,4-7,11-12H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyDOHFLDQYYLKLSR-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.71
Rot. Bonds7

About 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid

2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid (PubChem CID 18318868) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid
PubChem CID18318868
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid
SMILESCN1C(=O)N(CC(CC(=O)c2ccc3c4c(oc3c2)CCCC4)(C(=O)O)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C24H26N2O8/c1-23(2)19(28)26(22(33)25(23)3)12-24(20(29)30,21(31)32)11-16(27)13-8-9-15-14-6-4-5-7-17(14)34-18(15)10-13/h8-10H,4-7,11-12H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyDOHFLDQYYLKLSR-UHFFFAOYSA-N
XLogP2.71
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid?
The IUPAC name of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid (CID 18318868) is 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid is CN1C(=O)N(CC(CC(=O)c2ccc3c4c(oc3c2)CCCC4)(C(=O)O)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid?
The InChIKey is DOHFLDQYYLKLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-23(2)19(28)26(22(33)25(23)3)12-24(20(29)30,21(31)32)11-16(27)13-8-9-15-14-6-4-5-7-17(14)34-18(15)10-13/h8-10H,4-7,11-12H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid?
2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid has a molecular weight of 470.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]propanedioic acid is sourced from PubChem (CID 18318868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).