(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid

C20H13FO4 — CID 13375226

IUPAC(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid
SMILESO=C(O)c1ccc2oc3c(c(=O)c2c1)CC/C3=C\c1ccc(F)cc1
InChIInChI=1S/C20H13FO4/c21-14-5-1-11(2-6-14)9-12-3-7-15-18(22)16-10-13(20(23)24)4-8-17(16)25-19(12)15/h1-2,4-6,8-10H,3,7H2,(H,23,24)/b12-9+
InChIKeyULUPNAQJEBJMRL-FMIVXFBMSA-N
MW336.32 g/mol
LogP4.12
Rot. Bonds2

About (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid

(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid (PubChem CID 13375226) has the molecular formula C20H13FO4 and a molecular weight of 336.32 g/mol. Its IUPAC name is (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid
PubChem CID13375226
Molecular FormulaC20H13FO4
Molecular Weight336.32 g/mol
Exact Mass336.08
IUPAC Name(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid
SMILESO=C(O)c1ccc2oc3c(c(=O)c2c1)CC/C3=C\c1ccc(F)cc1
InChIInChI=1S/C20H13FO4/c21-14-5-1-11(2-6-14)9-12-3-7-15-18(22)16-10-13(20(23)24)4-8-17(16)25-19(12)15/h1-2,4-6,8-10H,3,7H2,(H,23,24)/b12-9+
InChIKeyULUPNAQJEBJMRL-FMIVXFBMSA-N
XLogP4.12
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid?
The IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid (CID 13375226) is (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid.
What is the SMILES notation for (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid?
The canonical SMILES for (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid is O=C(O)c1ccc2oc3c(c(=O)c2c1)CC/C3=C\c1ccc(F)cc1.
What is the InChIKey of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid?
The InChIKey is ULUPNAQJEBJMRL-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H13FO4/c21-14-5-1-11(2-6-14)9-12-3-7-15-18(22)16-10-13(20(23)24)4-8-17(16)25-19(12)15/h1-2,4-6,8-10H,3,7H2,(H,23,24)/b12-9+.
What are the key properties of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid?
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid has a molecular weight of 336.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid is sourced from PubChem (CID 13375226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).