2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

C20H19BrN2O3 — CID 123769506

IUPAC2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1ccccc1CCOC(=O)Nc1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O3/c1-13-5-3-4-6-15(13)11-12-25-20(24)22-18-14(2)23-26-19(18)16-7-9-17(21)10-8-16/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyFYNZMCCGBULBRB-UHFFFAOYSA-N
MW415.29 g/mol
LogP5.51
Rot. Bonds5

About 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 123769506) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID123769506
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1ccccc1CCOC(=O)Nc1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O3/c1-13-5-3-4-6-15(13)11-12-25-20(24)22-18-14(2)23-26-19(18)16-7-9-17(21)10-8-16/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyFYNZMCCGBULBRB-UHFFFAOYSA-N
XLogP5.51
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 123769506) is 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1ccccc1CCOC(=O)Nc1c(C)noc1-c1ccc(Br)cc1.
What is the InChIKey of 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is FYNZMCCGBULBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-13-5-3-4-6-15(13)11-12-25-20(24)22-18-14(2)23-26-19(18)16-7-9-17(21)10-8-16/h3-10H,11-12H2,1-2H3,(H,22,24).
What are the key properties of 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 415.29 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 123769506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).