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

C22H18O5 — CID 70430390

IUPAC2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESCc1cccc(/C=C2\CCc3c2oc2cc(OCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C22H18O5/c1-13-3-2-4-14(9-13)10-15-5-7-18-21(25)17-8-6-16(26-12-20(23)24)11-19(17)27-22(15)18/h2-4,6,8-11H,5,7,12H2,1H3,(H,23,24)/b15-10+
InChIKeyGYLZIJFIADIZPY-XNTDXEJSSA-N
MW362.38 g/mol
LogP4.05
Rot. Bonds4

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

2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (PubChem CID 70430390) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
PubChem CID70430390
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
SMILESCc1cccc(/C=C2\CCc3c2oc2cc(OCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C22H18O5/c1-13-3-2-4-14(9-13)10-15-5-7-18-21(25)17-8-6-16(26-12-20(23)24)11-19(17)27-22(15)18/h2-4,6,8-11H,5,7,12H2,1H3,(H,23,24)/b15-10+
InChIKeyGYLZIJFIADIZPY-XNTDXEJSSA-N
XLogP4.05
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3E)-3-[(3-methylphenyl)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-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70431507
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-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54370253
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54496726
(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430967
2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 54407358
4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
CID 54209175
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid (CID 70430390) is 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is Cc1cccc(/C=C2\CCc3c2oc2cc(OCC(=O)O)ccc2c3=O)c1.
What is the InChIKey of 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
The InChIKey is GYLZIJFIADIZPY-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H18O5/c1-13-3-2-4-14(9-13)10-15-5-7-18-21(25)17-8-6-16(26-12-20(23)24)11-19(17)27-22(15)18/h2-4,6,8-11H,5,7,12H2,1H3,(H,23,24)/b15-10+.
What are the key properties of 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid?
2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid has a molecular weight of 362.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 70430390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).