[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C18H14BrNO5 — CID 7400857

IUPAC[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@@H](OC(=O)Cn1c(=O)oc2ccccc21)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO5/c1-11(17(22)12-6-8-13(19)9-7-12)24-16(21)10-20-14-4-2-3-5-15(14)25-18(20)23/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyPIRHXTQQWYTTTQ-LLVKDONJSA-N
MW404.22 g/mol
LogP3.17
Rot. Bonds5

About [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7400857) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7400857
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@@H](OC(=O)Cn1c(=O)oc2ccccc21)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO5/c1-11(17(22)12-6-8-13(19)9-7-12)24-16(21)10-20-14-4-2-3-5-15(14)25-18(20)23/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyPIRHXTQQWYTTTQ-LLVKDONJSA-N
XLogP3.17
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400292
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727451
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400302
1-(2-chlorophenyl)ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 18277911
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400679
phenyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 3605071
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 9109355
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 4051540
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819502
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 31434734

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7400857) is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is C[C@@H](OC(=O)Cn1c(=O)oc2ccccc21)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is PIRHXTQQWYTTTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14BrNO5/c1-11(17(22)12-6-8-13(19)9-7-12)24-16(21)10-20-14-4-2-3-5-15(14)25-18(20)23/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 404.22 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7400857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).