(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate

C14H11ClO4 — CID 725782

IUPAC(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
SMILESCC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C14H11ClO4/c1-7(16)18-13-6-12-10(5-11(13)15)8-3-2-4-9(8)14(17)19-12/h5-6H,2-4H2,1H3
InChIKeyHYFFAJVZLXGFRB-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.86
Rot. Bonds1

About (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate

(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate (PubChem CID 725782) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate.

Molecular Properties

Compound Name(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
PubChem CID725782
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
SMILESCC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C14H11ClO4/c1-7(16)18-13-6-12-10(5-11(13)15)8-3-2-4-9(8)14(17)19-12/h5-6H,2-4H2,1H3
InChIKeyHYFFAJVZLXGFRB-UHFFFAOYSA-N
XLogP2.86
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate?
The IUPAC name of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate (CID 725782) is (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate.
What is the SMILES notation for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate?
The canonical SMILES for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate is CC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3.
What is the InChIKey of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate?
The InChIKey is HYFFAJVZLXGFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4/c1-7(16)18-13-6-12-10(5-11(13)15)8-3-2-4-9(8)14(17)19-12/h5-6H,2-4H2,1H3.
What are the key properties of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate?
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate has a molecular weight of 278.69 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate is sourced from PubChem (CID 725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).