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

C21H16O5 — CID 13375271

IUPAC2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccccc1)CC3
InChIInChI=1S/C21H16O5/c22-19(23)12-25-15-7-9-16-18(11-15)26-21-14(6-8-17(21)20(16)24)10-13-4-2-1-3-5-13/h1-5,7,9-11H,6,8,12H2,(H,22,23)/b14-10+
InChIKeyDLHLROQROKOHKW-GXDHUFHOSA-N
MW348.35 g/mol
LogP3.74
Rot. Bonds4

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

2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (PubChem CID 13375271) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
PubChem CID13375271
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccccc1)CC3
InChIInChI=1S/C21H16O5/c22-19(23)12-25-15-7-9-16-18(11-15)26-21-14(6-8-17(21)20(16)24)10-13-4-2-1-3-5-13/h1-5,7,9-11H,6,8,12H2,(H,22,23)/b14-10+
InChIKeyDLHLROQROKOHKW-GXDHUFHOSA-N
XLogP3.74
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (CID 13375271) is 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is O=C(O)COc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccccc1)CC3.
What is the InChIKey of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The InChIKey is DLHLROQROKOHKW-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H16O5/c22-19(23)12-25-15-7-9-16-18(11-15)26-21-14(6-8-17(21)20(16)24)10-13-4-2-1-3-5-13/h1-5,7,9-11H,6,8,12H2,(H,22,23)/b14-10+.
What are the key properties of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid has a molecular weight of 348.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 13375271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).