2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

C26H24N2O6 — CID 54149655

IUPAC2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESO=NC(CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCC3
InChIInChI=1S/C26H24N2O6/c29-24-19-6-1-2-7-20(19)25(30)28(24)12-4-5-16(26(31)32)13-21(27-33)15-10-11-18-17-8-3-9-22(17)34-23(18)14-15/h1-2,6-7,10-11,14,16,21H,3-5,8-9,12-13H2,(H,31,32)
InChIKeyOGVWPQUGMFQLDV-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.90
Rot. Bonds9

About 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 54149655) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID54149655
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESO=NC(CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCC3
InChIInChI=1S/C26H24N2O6/c29-24-19-6-1-2-7-20(19)25(30)28(24)12-4-5-16(26(31)32)13-21(27-33)15-10-11-18-17-8-3-9-22(17)34-23(18)14-15/h1-2,6-7,10-11,14,16,21H,3-5,8-9,12-13H2,(H,31,32)
InChIKeyOGVWPQUGMFQLDV-UHFFFAOYSA-N
XLogP4.90
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid
CID 54209382
5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid
CID 18318983
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid
CID 70105500
(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 70089416
2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 18533191
2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
CID 18318874
(2R)-5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)ethyl]pentanoic acid
CID 70107348
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 18173190
(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid
CID 70106089
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (CID 54149655) is 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is O=NC(CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCC3.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is OGVWPQUGMFQLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c29-24-19-6-1-2-7-20(19)25(30)28(24)12-4-5-16(26(31)32)13-21(27-33)15-10-11-18-17-8-3-9-22(17)34-23(18)14-15/h1-2,6-7,10-11,14,16,21H,3-5,8-9,12-13H2,(H,31,32).
What are the key properties of 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 460.49 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 54149655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).