4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid

C26H24N2O5 — CID 173255406

IUPAC4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid
SMILESO=C(O)C(CC(=NO)c1ccc2c(c1)CC1=C2CCCC1)C(=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H24N2O5/c29-24-21-8-4-2-6-17(21)14-28(24)25(30)22(26(31)32)13-23(27-33)16-9-10-20-18(12-16)11-15-5-1-3-7-19(15)20/h2,4,6,8-10,12,22,33H,1,3,5,7,11,13-14H2,(H,31,32)
InChIKeyMYEPVDXGBLNVBV-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.02
Rot. Bonds5

About 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid

4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid (PubChem CID 173255406) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid.

Molecular Properties

Compound Name4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid
PubChem CID173255406
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid
SMILESO=C(O)C(CC(=NO)c1ccc2c(c1)CC1=C2CCCC1)C(=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H24N2O5/c29-24-21-8-4-2-6-17(21)14-28(24)25(30)22(26(31)32)13-23(27-33)16-9-10-20-18(12-16)11-15-5-1-3-7-19(15)20/h2,4,6,8-10,12,22,33H,1,3,5,7,11,13-14H2,(H,31,32)
InChIKeyMYEPVDXGBLNVBV-UHFFFAOYSA-N
XLogP4.02
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid?
The IUPAC name of 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid (CID 173255406) is 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid.
What is the SMILES notation for 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid?
The canonical SMILES for 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid is O=C(O)C(CC(=NO)c1ccc2c(c1)CC1=C2CCCC1)C(=O)N1Cc2ccccc2C1=O.
What is the InChIKey of 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid?
The InChIKey is MYEPVDXGBLNVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-24-21-8-4-2-6-17(21)14-28(24)25(30)22(26(31)32)13-23(27-33)16-9-10-20-18(12-16)11-15-5-1-3-7-19(15)20/h2,4,6,8-10,12,22,33H,1,3,5,7,11,13-14H2,(H,31,32).
What are the key properties of 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid?
4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-2-(3-oxo-1H-isoindole-2-carbonyl)-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)butanoic acid is sourced from PubChem (CID 173255406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).