[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

C18H17BrO5 — CID 7561181

IUPAC[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrO5/c1-11(17(20)12-4-6-13(19)7-5-12)24-18(21)15-10-14(22-2)8-9-16(15)23-3/h4-11H,1-3H3/t11-/m1/s1
InChIKeyMIJYCEKXRFHQDG-LLVKDONJSA-N
MW393.23 g/mol
LogP3.89
Rot. Bonds6

About [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (PubChem CID 7561181) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
PubChem CID7561181
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrO5/c1-11(17(20)12-4-6-13(19)7-5-12)24-18(21)15-10-14(22-2)8-9-16(15)23-3/h4-11H,1-3H3/t11-/m1/s1
InChIKeyMIJYCEKXRFHQDG-LLVKDONJSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991804
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
CID 40840413
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 5-fluoro-2-methoxybenzoate
CID 31221524
2-(2-bromo-4-methoxyphenoxy)-1-(4-methylphenyl)propan-1-one
CID 104708077

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (CID 7561181) is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is COc1ccc(OC)c(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] 2,5-dimethoxybenzoate?
The InChIKey is MIJYCEKXRFHQDG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-11(17(20)12-4-6-13(19)7-5-12)24-18(21)15-10-14(22-2)8-9-16(15)23-3/h4-11H,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate has a molecular weight of 393.23 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7561181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).