2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone

C20H17BrN2O2 — CID 66578516

IUPAC2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESCc1noc(-c2ccc(Br)cc2)c1CC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H17BrN2O2/c1-13-18(20(25-22-13)14-6-8-17(21)9-7-14)10-19(24)23-11-15-4-2-3-5-16(15)12-23/h2-9H,10-12H2,1H3
InChIKeyVKCHNAQXXQZVIP-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.50
Rot. Bonds3

About 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone

2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 66578516) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID66578516
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESCc1noc(-c2ccc(Br)cc2)c1CC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H17BrN2O2/c1-13-18(20(25-22-13)14-6-8-17(21)9-7-14)10-19(24)23-11-15-4-2-3-5-16(15)12-23/h2-9H,10-12H2,1H3
InChIKeyVKCHNAQXXQZVIP-UHFFFAOYSA-N
XLogP4.50
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-1-phenylmethanamine
CID 66578224
1-(1,3-dihydroisoindol-2-yl)-3-(3-methyl-1,2-oxazol-4-yl)propan-1-one
CID 141295992
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-(2-phenylethyl)acetamide
CID 66578409
5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole
CID 66577235
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]acetamide
CID 141295964
2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid
CID 174656161
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine
CID 66581231
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-1-cyclohexylmethanamine
CID 66578383
2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 66579316
CID 134790259
CID 134790259
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone (CID 66578516) is 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone is Cc1noc(-c2ccc(Br)cc2)c1CC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is VKCHNAQXXQZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-13-18(20(25-22-13)14-6-8-17(21)9-7-14)10-19(24)23-11-15-4-2-3-5-16(15)12-23/h2-9H,10-12H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone?
2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 397.27 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 66578516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).