1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea

C18H14BrN3O3 — CID 22550212

IUPAC1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea
SMILESCc1ccc(NC(=O)Nc2noc3c2COc2ccccc2-3)c(Br)c1
InChIInChI=1S/C18H14BrN3O3/c1-10-6-7-14(13(19)8-10)20-18(23)21-17-12-9-24-15-5-3-2-4-11(15)16(12)25-22-17/h2-8H,9H2,1H3,(H2,20,21,22,23)
InChIKeyDZPKYBWVILDTIZ-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.95
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea

1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea (PubChem CID 22550212) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea
PubChem CID22550212
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea
SMILESCc1ccc(NC(=O)Nc2noc3c2COc2ccccc2-3)c(Br)c1
InChIInChI=1S/C18H14BrN3O3/c1-10-6-7-14(13(19)8-10)20-18(23)21-17-12-9-24-15-5-3-2-4-11(15)16(12)25-22-17/h2-8H,9H2,1H3,(H2,20,21,22,23)
InChIKeyDZPKYBWVILDTIZ-UHFFFAOYSA-N
XLogP4.95
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea (CID 22550212) is 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea is Cc1ccc(NC(=O)Nc2noc3c2COc2ccccc2-3)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea?
The InChIKey is DZPKYBWVILDTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-10-6-7-14(13(19)8-10)20-18(23)21-17-12-9-24-15-5-3-2-4-11(15)16(12)25-22-17/h2-8H,9H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea?
1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea has a molecular weight of 400.23 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-(4H-chromeno[3,4-d][1,2]oxazol-3-yl)urea is sourced from PubChem (CID 22550212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).