4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid

C20H16O6 — CID 52941330

IUPAC4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(O)cc3oc(=O)c4c(c23)CCC4)cc1
InChIInChI=1S/C20H16O6/c21-13-8-16(25-10-11-4-6-12(7-5-11)19(22)23)18-14-2-1-3-15(14)20(24)26-17(18)9-13/h4-9,21H,1-3,10H2,(H,22,23)
InChIKeyXLBXITIJRKLVMO-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.26
Rot. Bonds4

About 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid

4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid (PubChem CID 52941330) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid
PubChem CID52941330
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(O)cc3oc(=O)c4c(c23)CCC4)cc1
InChIInChI=1S/C20H16O6/c21-13-8-16(25-10-11-4-6-12(7-5-11)19(22)23)18-14-2-1-3-15(14)20(24)26-17(18)9-13/h4-9,21H,1-3,10H2,(H,22,23)
InChIKeyXLBXITIJRKLVMO-UHFFFAOYSA-N
XLogP3.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid (CID 52941330) is 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid is O=C(O)c1ccc(COc2cc(O)cc3oc(=O)c4c(c23)CCC4)cc1.
What is the InChIKey of 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid?
The InChIKey is XLBXITIJRKLVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c21-13-8-16(25-10-11-4-6-12(7-5-11)19(22)23)18-14-2-1-3-15(14)20(24)26-17(18)9-13/h4-9,21H,1-3,10H2,(H,22,23).
What are the key properties of 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid?
4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid has a molecular weight of 352.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 52941330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).