1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea

C18H16N2O4 — CID 54686358

IUPAC1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
SMILESCc1ccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)cc1C
InChIInChI=1S/C18H16N2O4/c1-10-7-8-12(9-11(10)2)19-18(23)20-15-16(21)13-5-3-4-6-14(13)24-17(15)22/h3-9,21H,1-2H3,(H2,19,20,23)
InChIKeyRCSHAZZVFBUWDR-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.76
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea

1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea (PubChem CID 54686358) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
PubChem CID54686358
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
SMILESCc1ccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)cc1C
InChIInChI=1S/C18H16N2O4/c1-10-7-8-12(9-11(10)2)19-18(23)20-15-16(21)13-5-3-4-6-14(13)24-17(15)22/h3-9,21H,1-2H3,(H2,19,20,23)
InChIKeyRCSHAZZVFBUWDR-UHFFFAOYSA-N
XLogP3.76
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea (CID 54686358) is 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea is Cc1ccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea?
The InChIKey is RCSHAZZVFBUWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-10-7-8-12(9-11(10)2)19-18(23)20-15-16(21)13-5-3-4-6-14(13)24-17(15)22/h3-9,21H,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea?
1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea has a molecular weight of 324.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea is sourced from PubChem (CID 54686358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).