(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C26H23NO6 — CID 2789059

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23NO6/c1-14(2)12-21(27-23(28)18-6-3-4-7-19(18)24(27)29)26(31)32-15-10-11-17-16-8-5-9-20(16)25(30)33-22(17)13-15/h3-4,6-7,10-11,13-14,21H,5,8-9,12H2,1-2H3
InChIKeyJMDJNNYNLMQMOD-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.90
Rot. Bonds5

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 2789059) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID2789059
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23NO6/c1-14(2)12-21(27-23(28)18-6-3-4-7-19(18)24(27)29)26(31)32-15-10-11-17-16-8-5-9-20(16)25(30)33-22(17)13-15/h3-4,6-7,10-11,13-14,21H,5,8-9,12H2,1-2H3
InChIKeyJMDJNNYNLMQMOD-UHFFFAOYSA-N
XLogP3.90
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 2789059) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is JMDJNNYNLMQMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-14(2)12-21(27-23(28)18-6-3-4-7-19(18)24(27)29)26(31)32-15-10-11-17-16-8-5-9-20(16)25(30)33-22(17)13-15/h3-4,6-7,10-11,13-14,21H,5,8-9,12H2,1-2H3.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 445.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 2789059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).