4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate

C14H12O4 — CID 764192

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
SMILESCC(=O)OC1=CC2=C(C=C1)C3=C(CCC3)C(=O)O2
InChIInChI=1S/C14H12O4/c1-8(15)17-9-5-6-11-10-3-2-4-12(10)14(16)18-13(11)7-9/h5-7H,2-4H2,1H3
InChIKeyIMGBRUFRLUUMEW-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.10
Rot. Bonds2

About 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate

4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate (PubChem CID 764192) has the molecular formula C14H12O4 and a molecular weight of 244.24 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate.

Molecular Properties

Compound Name4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate
PubChem CID764192
Molecular FormulaC14H12O4
Molecular Weight244.24 g/mol
Exact Mass244.07
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
SMILESCC(=O)OC1=CC2=C(C=C1)C3=C(CCC3)C(=O)O2
InChIInChI=1S/C14H12O4/c1-8(15)17-9-5-6-11-10-3-2-4-12(10)14(16)18-13(11)7-9/h5-7H,2-4H2,1H3
InChIKeyIMGBRUFRLUUMEW-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity424

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.10
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 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate?
The IUPAC name of 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate (CID 764192) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate.
What is the SMILES notation for 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate?
The canonical SMILES for 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate is CC(=O)OC1=CC2=C(C=C1)C3=C(CCC3)C(=O)O2.
What is the InChIKey of 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate?
The InChIKey is IMGBRUFRLUUMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8(15)17-9-5-6-11-10-3-2-4-12(10)14(16)18-13(11)7-9/h5-7H,2-4H2,1H3.
What are the key properties of 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate?
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate has a molecular weight of 244.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate is sourced from PubChem (CID 764192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).