6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid

C20H9FO8 — CID 154634330

IUPAC6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESO=C(O)c1cc2c(oc1=O)c(-c1cccc(F)c1)cc1cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C20H9FO8/c21-10-3-1-2-8(4-10)11-5-9-6-13(17(22)23)19(26)28-15(9)12-7-14(18(24)25)20(27)29-16(11)12/h1-7H,(H,22,23)(H,24,25)
InChIKeyZRPABDXNNFWTFU-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.10
Rot. Bonds3

About 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid

6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid (PubChem CID 154634330) has the molecular formula C20H9FO8 and a molecular weight of 396.28 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid
PubChem CID154634330
Molecular FormulaC20H9FO8
Molecular Weight396.28 g/mol
Exact Mass396.03
IUPAC Name6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid
SMILESO=C(O)c1cc2c(oc1=O)c(-c1cccc(F)c1)cc1cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C20H9FO8/c21-10-3-1-2-8(4-10)11-5-9-6-13(17(22)23)19(26)28-15(9)12-7-14(18(24)25)20(27)29-16(11)12/h1-7H,(H,22,23)(H,24,25)
InChIKeyZRPABDXNNFWTFU-UHFFFAOYSA-N
XLogP3.10
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The IUPAC name of 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid (CID 154634330) is 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid.
What is the SMILES notation for 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The canonical SMILES for 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid is O=C(O)c1cc2c(oc1=O)c(-c1cccc(F)c1)cc1cc(C(=O)O)c(=O)oc12.
What is the InChIKey of 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
The InChIKey is ZRPABDXNNFWTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9FO8/c21-10-3-1-2-8(4-10)11-5-9-6-13(17(22)23)19(26)28-15(9)12-7-14(18(24)25)20(27)29-16(11)12/h1-7H,(H,22,23)(H,24,25).
What are the key properties of 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid?
6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid has a molecular weight of 396.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2,8-dioxopyrano[2,3-f]chromene-3,9-dicarboxylic acid is sourced from PubChem (CID 154634330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).