[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

C18H17BrO4 — CID 9065153

IUPAC[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrO4/c1-12(17(20)14-6-8-16(19)9-7-14)23-18(21)15-5-3-4-13(10-15)11-22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyZJXWHWISUUPVIP-GFCCVEGCSA-N
MW377.23 g/mol
LogP4.02
Rot. Bonds6

About [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (PubChem CID 9065153) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
PubChem CID9065153
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrO4/c1-12(17(20)14-6-8-16(19)9-7-14)23-18(21)15-5-3-4-13(10-15)11-22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyZJXWHWISUUPVIP-GFCCVEGCSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55385903
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8582611
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55392843
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065132
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998660
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065029
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991804
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (CID 9065153) is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The InChIKey is ZJXWHWISUUPVIP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-12(17(20)14-6-8-16(19)9-7-14)23-18(21)15-5-3-4-13(10-15)11-22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate has a molecular weight of 377.23 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9065153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).