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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-benzylidene-6-hydroxy-1,2-dihydrocyclopenta[b]chromen-9-one
CID 13375265
3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54496726
(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430753
(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
(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430967
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627

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).