methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate

C18H16BrNO4 — CID 1347180

IUPACmethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrNO4/c1-24-18(23)13-4-8-15(9-5-13)20-17(22)11-10-16(21)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyYWEGXOMVPDZBFX-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate

methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate (PubChem CID 1347180) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
PubChem CID1347180
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Namemethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrNO4/c1-24-18(23)13-4-8-15(9-5-13)20-17(22)11-10-16(21)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyYWEGXOMVPDZBFX-UHFFFAOYSA-N
XLogP3.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
CID 40724039
4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
CID 34542934
4-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]-4-oxobutanamide
CID 26800921
methyl 4-[[4-(3-methoxyphenyl)-4-oxobutanoyl]amino]benzoate
CID 110424348
N-(4-acetylphenyl)-5-(4-bromophenyl)-5-oxopentanamide
CID 110423647
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 26583308
N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide
CID 60608413
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate (CID 1347180) is methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is YWEGXOMVPDZBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-24-18(23)13-4-8-15(9-5-13)20-17(22)11-10-16(21)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate?
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 390.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 1347180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).