methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate

C17H14BrClN2O5 — CID 55440642

IUPACmethyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C17H14BrClN2O5/c1-26-16(22)9-14(11-4-2-3-5-13(11)19)20-17(23)10-6-7-12(18)15(8-10)21(24)25/h2-8,14H,9H2,1H3,(H,20,23)
InChIKeyLEHGRHBHDJDWBY-UHFFFAOYSA-N
MW441.67 g/mol
LogP4.04
Rot. Bonds6

About methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate

methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate (PubChem CID 55440642) has the molecular formula C17H14BrClN2O5 and a molecular weight of 441.67 g/mol. Its IUPAC name is methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
PubChem CID55440642
Molecular FormulaC17H14BrClN2O5
Molecular Weight441.67 g/mol
Exact Mass439.98
IUPAC Namemethyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C17H14BrClN2O5/c1-26-16(22)9-14(11-4-2-3-5-13(11)19)20-17(23)10-6-7-12(18)15(8-10)21(24)25/h2-8,14H,9H2,1H3,(H,20,23)
InChIKeyLEHGRHBHDJDWBY-UHFFFAOYSA-N
XLogP4.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.67
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate
CID 3500654
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55821714
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 55440570
methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate
CID 55439945

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate (CID 55440642) is methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is LEHGRHBHDJDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O5/c1-26-16(22)9-14(11-4-2-3-5-13(11)19)20-17(23)10-6-7-12(18)15(8-10)21(24)25/h2-8,14H,9H2,1H3,(H,20,23).
What are the key properties of methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 441.67 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 55440642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).