methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate

C22H18BrNO3 — CID 71127556

IUPACmethyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate
SMILESCOC(=O)c1cccc(C(C)=O)c1N(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO3/c1-15(25)19-9-6-10-20(22(26)27-2)21(19)24(17-7-4-3-5-8-17)18-13-11-16(23)12-14-18/h3-14H,1-2H3
InChIKeySAFWROANSAQXLK-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.91
Rot. Bonds5

About methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate

methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate (PubChem CID 71127556) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate
PubChem CID71127556
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Namemethyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate
SMILESCOC(=O)c1cccc(C(C)=O)c1N(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO3/c1-15(25)19-9-6-10-20(22(26)27-2)21(19)24(17-7-4-3-5-8-17)18-13-11-16(23)12-14-18/h3-14H,1-2H3
InChIKeySAFWROANSAQXLK-UHFFFAOYSA-N
XLogP5.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate
CID 176528100
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-methoxy-5-(N-phenylanilino)benzoate
CID 90352051
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
methyl 3-acetylazulene-1-carboxylate
CID 11241652
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-acetyl-2-ethenylbenzoate
CID 162146545
N-(4-bromophenyl)-2-ethyl-6-methyl-N-phenylaniline
CID 118968850
bromobenzene;methyl benzoate
CID 175243928

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate?
The IUPAC name of methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate (CID 71127556) is methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate.
What is the SMILES notation for methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate?
The canonical SMILES for methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate is COC(=O)c1cccc(C(C)=O)c1N(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate?
The InChIKey is SAFWROANSAQXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3/c1-15(25)19-9-6-10-20(22(26)27-2)21(19)24(17-7-4-3-5-8-17)18-13-11-16(23)12-14-18/h3-14H,1-2H3.
What are the key properties of methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate?
methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate has a molecular weight of 424.29 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate is sourced from PubChem (CID 71127556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).