2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid

C23H20O6 — CID 54370253

IUPAC2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESCCOc1ccccc1C=C1CCc2c1oc1cc(OCC(=O)O)ccc1c2=O
InChIInChI=1S/C23H20O6/c1-2-27-19-6-4-3-5-14(19)11-15-7-9-18-22(26)17-10-8-16(28-13-21(24)25)12-20(17)29-23(15)18/h3-6,8,10-12H,2,7,9,13H2,1H3,(H,24,25)
InChIKeyUSRQNKYNJYDAEK-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.14
Rot. Bonds6

About 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid

2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (PubChem CID 54370253) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
PubChem CID54370253
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESCCOc1ccccc1C=C1CCc2c1oc1cc(OCC(=O)O)ccc1c2=O
InChIInChI=1S/C23H20O6/c1-2-27-19-6-4-3-5-14(19)11-15-7-9-18-22(26)17-10-8-16(28-13-21(24)25)12-20(17)29-23(15)18/h3-6,8,10-12H,2,7,9,13H2,1H3,(H,24,25)
InChIKeyUSRQNKYNJYDAEK-UHFFFAOYSA-N
XLogP4.14
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 13375271
2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70431967
2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54278752
2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70430390
2-[[(3E)-3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70431507
6-[2-(diethylamino)ethoxy]-3-[(2-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54374565
2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
CID 2166172
(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430720
3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54496726
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3530480
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (CID 54370253) is 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is CCOc1ccccc1C=C1CCc2c1oc1cc(OCC(=O)O)ccc1c2=O.
What is the InChIKey of 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The InChIKey is USRQNKYNJYDAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-2-27-19-6-4-3-5-14(19)11-15-7-9-18-22(26)17-10-8-16(28-13-21(24)25)12-20(17)29-23(15)18/h3-6,8,10-12H,2,7,9,13H2,1H3,(H,24,25).
What are the key properties of 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid has a molecular weight of 392.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 54370253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).