2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid

C22H17NO6 — CID 70431210

IUPAC2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
SMILESCOc1ccc(/C=C2\CCc3c2oc2cc(NC(=O)C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C22H17NO6/c1-28-15-6-2-12(3-7-15)10-13-4-8-17-19(24)16-9-5-14(23-21(25)22(26)27)11-18(16)29-20(13)17/h2-3,5-7,9-11H,4,8H2,1H3,(H,23,25)(H,26,27)/b13-10+
InChIKeyVVZRSROWMNCZGI-JLHYYAGUSA-N
MW391.38 g/mol
LogP3.31
Rot. Bonds3

About 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid

2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid (PubChem CID 70431210) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
PubChem CID70431210
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
SMILESCOc1ccc(/C=C2\CCc3c2oc2cc(NC(=O)C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C22H17NO6/c1-28-15-6-2-12(3-7-15)10-13-4-8-17-19(24)16-9-5-14(23-21(25)22(26)27)11-18(16)29-20(13)17/h2-3,5-7,9-11H,4,8H2,1H3,(H,23,25)(H,26,27)/b13-10+
InChIKeyVVZRSROWMNCZGI-JLHYYAGUSA-N
XLogP3.31
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid (CID 70431210) is 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid is COc1ccc(/C=C2\CCc3c2oc2cc(NC(=O)C(=O)O)ccc2c3=O)cc1.
What is the InChIKey of 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
The InChIKey is VVZRSROWMNCZGI-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H17NO6/c1-28-15-6-2-12(3-7-15)10-13-4-8-17-19(24)16-9-5-14(23-21(25)22(26)27)11-18(16)29-20(13)17/h2-3,5-7,9-11H,4,8H2,1H3,(H,23,25)(H,26,27)/b13-10+.
What are the key properties of 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid?
2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid has a molecular weight of 391.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 70431210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).