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'}

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

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Related Compounds

(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430967
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
(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430370
(3E)-3-benzylidene-6-hydroxy-1,2-dihydrocyclopenta[b]chromen-9-one
CID 13375265
ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate
CID 151271783
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-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54278752
1-(3-chlorophenyl)-3-dibenzofuran-3-ylurea
CID 3523584
2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
CID 13282330
2-[[3-[(2-ethoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54370253

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).