1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea

C17H14N2O4 — CID 54686352

IUPAC1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-10-6-8-11(9-7-10)18-17(22)19-14-15(20)12-4-2-3-5-13(12)23-16(14)21/h2-9,20H,1H3,(H2,18,19,22)
InChIKeyCXLWWKSVGFBJEL-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.45
Rot. Bonds2

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

1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea (PubChem CID 54686352) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea
PubChem CID54686352
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-10-6-8-11(9-7-10)18-17(22)19-14-15(20)12-4-2-3-5-13(12)23-16(14)21/h2-9,20H,1H3,(H2,18,19,22)
InChIKeyCXLWWKSVGFBJEL-UHFFFAOYSA-N
XLogP3.45
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Coumarin, 3-amino-4-anilino-
CID 43000
3-Amino-4-o-tolylamino-chromen-2-one
CID 3124630
3-amino-4-(4-toluidino)-2H-chromen-2-one
CID 3124631
N-(4-anilino-2-oxo-2H-chromen-3-yl)acetamide
CID 767072
4-(5,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 45104523
N-(4-fluorophenyl)-N'-[4-(methylamino)-2-oxo-2H-chromen-3-yl]urea
CID 6473175
N-(4-hydroxy-2-oxo-2H-chromen-3-yl)-N'-[3-(methylthio)phenyl]urea
CID 54686356
N-(3,4-dimethylphenyl)-N'-(4-hydroxy-2-oxo-2H-chromen-3-yl)urea
CID 54686358
1-(3,5-Dimethylphenyl)-3-(4-hydroxy-2-oxo-2H-chromen-3-YL)urea
CID 54688420
1-(4-ethylphenyl)-3-(4-hydroxy-2-oxo-2H-chromen-3-yl)urea
CID 54688421
3-(4-Hydroxy-2-oxo-2H-chromen-3-YL)-1-(4-methoxyphenyl)urea
CID 54723741
2-(2-oxochromen-4-yl)oxy-N-phenylacetamide
CID 127040047

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea (CID 54686352) is 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea?
The InChIKey is CXLWWKSVGFBJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-6-8-11(9-7-10)18-17(22)19-14-15(20)12-4-2-3-5-13(12)23-16(14)21/h2-9,20H,1H3,(H2,18,19,22).
What are the key properties of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea?
1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea has a molecular weight of 310.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 54686352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).