[(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate

C18H17BrO4 — CID 138984993

IUPAC[(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate
SMILESCC[C@@](C=O)(OC(=O)c1cccc(Br)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H17BrO4/c1-3-18(12-20,14-7-9-16(22-2)10-8-14)23-17(21)13-5-4-6-15(19)11-13/h4-12H,3H2,1-2H3/t18-/m0/s1
InChIKeyYLTBBKRWJAKOIQ-SFHVURJKSA-N
MW377.23 g/mol
LogP4.12
Rot. Bonds6

About [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate

[(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate (PubChem CID 138984993) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate
PubChem CID138984993
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name[(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate
SMILESCC[C@@](C=O)(OC(=O)c1cccc(Br)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H17BrO4/c1-3-18(12-20,14-7-9-16(22-2)10-8-14)23-17(21)13-5-4-6-15(19)11-13/h4-12H,3H2,1-2H3/t18-/m0/s1
InChIKeyYLTBBKRWJAKOIQ-SFHVURJKSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate?
The IUPAC name of [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate (CID 138984993) is [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate?
The canonical SMILES for [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate is CC[C@@](C=O)(OC(=O)c1cccc(Br)c1)c1ccc(OC)cc1.
What is the InChIKey of [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate?
The InChIKey is YLTBBKRWJAKOIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-3-18(12-20,14-7-9-16(22-2)10-8-14)23-17(21)13-5-4-6-15(19)11-13/h4-12H,3H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate?
[(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate has a molecular weight of 377.23 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-methoxyphenyl)-1-oxobutan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 138984993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).