1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea

C17H12N2O5 — CID 44623778

IUPAC1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea
SMILESO=C(Nc1ccc(O)c(=O)cc1)Nc1cc2ccccc2oc1=O
InChIInChI=1S/C17H12N2O5/c20-13-7-5-11(6-8-14(13)21)18-17(23)19-12-9-10-3-1-2-4-15(10)24-16(12)22/h1-9H,(H,20,21)(H2,18,19,23)
InChIKeyXSASVBXPIWHBNJ-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.50
Rot. Bonds2

About 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea

1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea (PubChem CID 44623778) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea
PubChem CID44623778
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea
SMILESO=C(Nc1ccc(O)c(=O)cc1)Nc1cc2ccccc2oc1=O
InChIInChI=1S/C17H12N2O5/c20-13-7-5-11(6-8-14(13)21)18-17(23)19-12-9-10-3-1-2-4-15(10)24-16(12)22/h1-9H,(H,20,21)(H2,18,19,23)
InChIKeyXSASVBXPIWHBNJ-UHFFFAOYSA-N
XLogP2.50
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea?
The IUPAC name of 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea (CID 44623778) is 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea.
What is the SMILES notation for 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea?
The canonical SMILES for 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea is O=C(Nc1ccc(O)c(=O)cc1)Nc1cc2ccccc2oc1=O.
What is the InChIKey of 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea?
The InChIKey is XSASVBXPIWHBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-13-7-5-11(6-8-14(13)21)18-17(23)19-12-9-10-3-1-2-4-15(10)24-16(12)22/h1-9H,(H,20,21)(H2,18,19,23).
What are the key properties of 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea?
1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea has a molecular weight of 324.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(2-oxochromen-3-yl)urea is sourced from PubChem (CID 44623778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).