2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid

C28H28N2O6 — CID 54209382

IUPAC2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid
SMILESO=NC(CC(CCCCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCC3
InChIInChI=1S/C28H28N2O6/c31-26-21-8-3-4-9-22(21)27(32)30(26)14-5-1-2-7-18(28(33)34)15-23(29-35)17-12-13-20-19-10-6-11-24(19)36-25(20)16-17/h3-4,8-9,12-13,16,18,23H,1-2,5-7,10-11,14-15H2,(H,33,34)
InChIKeyPUWBBMLGZDKLDJ-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.68
Rot. Bonds11

About 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid

2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid (PubChem CID 54209382) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid
PubChem CID54209382
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid
SMILESO=NC(CC(CCCCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCC3
InChIInChI=1S/C28H28N2O6/c31-26-21-8-3-4-9-22(21)27(32)30(26)14-5-1-2-7-18(28(33)34)15-23(29-35)17-12-13-20-19-10-6-11-24(19)36-25(20)16-17/h3-4,8-9,12-13,16,18,23H,1-2,5-7,10-11,14-15H2,(H,33,34)
InChIKeyPUWBBMLGZDKLDJ-UHFFFAOYSA-N
XLogP5.68
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid (CID 54209382) is 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid is O=NC(CC(CCCCCN1C(=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]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid?
The InChIKey is PUWBBMLGZDKLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c31-26-21-8-3-4-9-22(21)27(32)30(26)14-5-1-2-7-18(28(33)34)15-23(29-35)17-12-13-20-19-10-6-11-24(19)36-25(20)16-17/h3-4,8-9,12-13,16,18,23H,1-2,5-7,10-11,14-15H2,(H,33,34).
What are the key properties of 2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid?
2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid has a molecular weight of 488.54 g/mol, XLogP of 5.68, 11 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]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid is sourced from PubChem (CID 54209382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).