2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid

C23H20O5 — CID 70431967

IUPAC2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESCc1ccc(C)c(/C=C2\CCc3c2oc2cc(OCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C23H20O5/c1-13-3-4-14(2)16(9-13)10-15-5-7-19-22(26)18-8-6-17(27-12-21(24)25)11-20(18)28-23(15)19/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,24,25)/b15-10+
InChIKeyJCHCEUNDWFDQJF-XNTDXEJSSA-N
MW376.41 g/mol
LogP4.36
Rot. Bonds4

About 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid

2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (PubChem CID 70431967) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
PubChem CID70431967
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESCc1ccc(C)c(/C=C2\CCc3c2oc2cc(OCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C23H20O5/c1-13-3-4-14(2)16(9-13)10-15-5-7-19-22(26)18-8-6-17(27-12-21(24)25)11-20(18)28-23(15)19/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,24,25)/b15-10+
InChIKeyJCHCEUNDWFDQJF-XNTDXEJSSA-N
XLogP4.36
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70430390
2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 13375271
2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54370253
2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54278752
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
5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid
CID 54534311
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041
2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 70431210
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (CID 70431967) is 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is Cc1ccc(C)c(/C=C2\CCc3c2oc2cc(OCC(=O)O)ccc2c3=O)c1.
What is the InChIKey of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The InChIKey is JCHCEUNDWFDQJF-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H20O5/c1-13-3-4-14(2)16(9-13)10-15-5-7-19-22(26)18-8-6-17(27-12-21(24)25)11-20(18)28-23(15)19/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,24,25)/b15-10+.
What are the key properties of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid has a molecular weight of 376.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 70431967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).