methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate

C18H17BrN2O4 — CID 11761289

IUPACmethyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)C(C)Br
InChIInChI=1S/C18H17BrN2O4/c1-11(19)16(22)20-14-9-5-3-7-12(14)17(23)21-15-10-6-4-8-13(15)18(24)25-2/h3-11H,1-2H3,(H,20,22)(H,21,23)
InChIKeyXQFLFLNWXPGXHA-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate

methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate (PubChem CID 11761289) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
PubChem CID11761289
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Namemethyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)C(C)Br
InChIInChI=1S/C18H17BrN2O4/c1-11(19)16(22)20-14-9-5-3-7-12(14)17(23)21-15-10-6-4-8-13(15)18(24)25-2/h3-11H,1-2H3,(H,20,22)(H,21,23)
InChIKeyXQFLFLNWXPGXHA-UHFFFAOYSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
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CID 21244031
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CID 14588064
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
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CID 22301794
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
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CID 129389746
methyl 2-(2-acetyloxypropanoylamino)benzoate
CID 23255845
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
methyl 2-[(2-bromopyridine-3-carbonyl)amino]benzoate
CID 103754028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate (CID 11761289) is methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)C(C)Br.
What is the InChIKey of methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate?
The InChIKey is XQFLFLNWXPGXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11(19)16(22)20-14-9-5-3-7-12(14)17(23)21-15-10-6-4-8-13(15)18(24)25-2/h3-11H,1-2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate?
methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate has a molecular weight of 405.25 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 11761289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).