2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid

C21H14ClNO5 — CID 54407358

IUPAC2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc2c(=O)c3c(oc2c1)C(=Cc1cccc(Cl)c1)CC3
InChIInChI=1S/C21H14ClNO5/c22-13-3-1-2-11(9-13)8-12-4-6-16-18(24)15-7-5-14(23-20(25)21(26)27)10-17(15)28-19(12)16/h1-3,5,7-10H,4,6H2,(H,23,25)(H,26,27)
InChIKeyVRQVDSKLPAOQNC-UHFFFAOYSA-N
MW395.80 g/mol
LogP3.96
Rot. Bonds2

About 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid

2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid (PubChem CID 54407358) has the molecular formula C21H14ClNO5 and a molecular weight of 395.80 g/mol. Its IUPAC name is 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
PubChem CID54407358
Molecular FormulaC21H14ClNO5
Molecular Weight395.80 g/mol
Exact Mass395.06
IUPAC Name2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc2c(=O)c3c(oc2c1)C(=Cc1cccc(Cl)c1)CC3
InChIInChI=1S/C21H14ClNO5/c22-13-3-1-2-11(9-13)8-12-4-6-16-18(24)15-7-5-14(23-20(25)21(26)27)10-17(15)28-19(12)16/h1-3,5,7-10H,4,6H2,(H,23,25)(H,26,27)
InChIKeyVRQVDSKLPAOQNC-UHFFFAOYSA-N
XLogP3.96
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid (CID 54407358) is 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ccc2c(=O)c3c(oc2c1)C(=Cc1cccc(Cl)c1)CC3.
What is the InChIKey of 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
The InChIKey is VRQVDSKLPAOQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO5/c22-13-3-1-2-11(9-13)8-12-4-6-16-18(24)15-7-5-14(23-20(25)21(26)27)10-17(15)28-19(12)16/h1-3,5,7-10H,4,6H2,(H,23,25)(H,26,27).
What are the key properties of 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid has a molecular weight of 395.80 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 54407358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).