[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate

C17H13BrN2O4 — CID 174548032

IUPAC[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)c[nH]1
InChIInChI=1S/C17H13BrN2O4/c1-9-15(16(20-24-9)11-3-5-13(18)6-4-11)17(22)12-7-14(19-8-12)23-10(2)21/h3-8,19H,1-2H3
InChIKeyOQMVONRIFFIHGM-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.90
Rot. Bonds4

About [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate

[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate (PubChem CID 174548032) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
PubChem CID174548032
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
SMILESCC(=O)Oc1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)c[nH]1
InChIInChI=1S/C17H13BrN2O4/c1-9-15(16(20-24-9)11-3-5-13(18)6-4-11)17(22)12-7-14(19-8-12)23-10(2)21/h3-8,19H,1-2H3
InChIKeyOQMVONRIFFIHGM-UHFFFAOYSA-N
XLogP3.90
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate?
The IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate (CID 174548032) is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate.
What is the SMILES notation for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate?
The canonical SMILES for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate is CC(=O)Oc1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)c[nH]1.
What is the InChIKey of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate?
The InChIKey is OQMVONRIFFIHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-9-15(16(20-24-9)11-3-5-13(18)6-4-11)17(22)12-7-14(19-8-12)23-10(2)21/h3-8,19H,1-2H3.
What are the key properties of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate?
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate has a molecular weight of 389.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate is sourced from PubChem (CID 174548032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).