2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid

C21H15FO5 — CID 54278752

IUPAC2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(=O)c3c(oc2c1)C(=Cc1ccc(F)cc1)CC3
InChIInChI=1S/C21H15FO5/c22-14-4-1-12(2-5-14)9-13-3-7-17-20(25)16-8-6-15(26-11-19(23)24)10-18(16)27-21(13)17/h1-2,4-6,8-10H,3,7,11H2,(H,23,24)
InChIKeyRPHJRBCRRMZQPX-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.88
Rot. Bonds4

About 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid

2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (PubChem CID 54278752) has the molecular formula C21H15FO5 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
PubChem CID54278752
Molecular FormulaC21H15FO5
Molecular Weight366.34 g/mol
Exact Mass366.09
IUPAC Name2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(=O)c3c(oc2c1)C(=Cc1ccc(F)cc1)CC3
InChIInChI=1S/C21H15FO5/c22-14-4-1-12(2-5-14)9-13-3-7-17-20(25)16-8-6-15(26-11-19(23)24)10-18(16)27-21(13)17/h1-2,4-6,8-10H,3,7,11H2,(H,23,24)
InChIKeyRPHJRBCRRMZQPX-UHFFFAOYSA-N
XLogP3.88
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(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
2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54370253
2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70431967
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid
CID 13375226
(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430370
2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 70431210
3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54496726
(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430720
6-[2-(diethylamino)ethoxy]-3-[(2-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54374565
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (CID 54278752) is 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is O=C(O)COc1ccc2c(=O)c3c(oc2c1)C(=Cc1ccc(F)cc1)CC3.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The InChIKey is RPHJRBCRRMZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO5/c22-14-4-1-12(2-5-14)9-13-3-7-17-20(25)16-8-6-15(26-11-19(23)24)10-18(16)27-21(13)17/h1-2,4-6,8-10H,3,7,11H2,(H,23,24).
What are the key properties of 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid has a molecular weight of 366.34 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 54278752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).