[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate

C24H17BrO4 — CID 56963790

IUPAC[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate
SMILESCOC(=O)C(OC(=O)c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrO4/c1-28-24(27)22(19-13-15-21(25)16-14-19)29-23(26)20-11-9-18(10-12-20)8-7-17-5-3-2-4-6-17/h2-6,9-16,22H,1H3
InChIKeyUKUFUWBXMBCGCW-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.92
Rot. Bonds4

About [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate

[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate (PubChem CID 56963790) has the molecular formula C24H17BrO4 and a molecular weight of 449.30 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate
PubChem CID56963790
Molecular FormulaC24H17BrO4
Molecular Weight449.30 g/mol
Exact Mass448.03
IUPAC Name[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate
SMILESCOC(=O)C(OC(=O)c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrO4/c1-28-24(27)22(19-13-15-21(25)16-14-19)29-23(26)20-11-9-18(10-12-20)8-7-17-5-3-2-4-6-17/h2-6,9-16,22H,1H3
InChIKeyUKUFUWBXMBCGCW-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
CID 122392266
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428
methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
CID 71419584
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
bromobenzene;methyl benzoate
CID 175243928
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate?
The IUPAC name of [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate (CID 56963790) is [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate.
What is the SMILES notation for [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate?
The canonical SMILES for [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate is COC(=O)C(OC(=O)c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate?
The InChIKey is UKUFUWBXMBCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrO4/c1-28-24(27)22(19-13-15-21(25)16-14-19)29-23(26)20-11-9-18(10-12-20)8-7-17-5-3-2-4-6-17/h2-6,9-16,22H,1H3.
What are the key properties of [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate?
[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate has a molecular weight of 449.30 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate is sourced from PubChem (CID 56963790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).