methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate

C17H14BrClFNO3 — CID 55439318

IUPACmethyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)ccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C17H14BrClFNO3/c1-24-16(22)9-15(10-2-5-12(19)6-3-10)21-17(23)13-8-11(18)4-7-14(13)20/h2-8,15H,9H2,1H3,(H,21,23)
InChIKeyRGUYMBADQRITAP-UHFFFAOYSA-N
MW414.66 g/mol
LogP4.28
Rot. Bonds5

About methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate

methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 55439318) has the molecular formula C17H14BrClFNO3 and a molecular weight of 414.66 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID55439318
Molecular FormulaC17H14BrClFNO3
Molecular Weight414.66 g/mol
Exact Mass412.98
IUPAC Namemethyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)ccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C17H14BrClFNO3/c1-24-16(22)9-15(10-2-5-12(19)6-3-10)21-17(23)13-8-11(18)4-7-14(13)20/h2-8,15H,9H2,1H3,(H,21,23)
InChIKeyRGUYMBADQRITAP-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406
methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369954
N-[1-(4-bromophenyl)propyl]-5-chloro-2-fluorobenzamide
CID 60674486
methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68860273
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
CID 69205220
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369862
methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439490

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate (CID 55439318) is methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1cc(Br)ccc1F)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is RGUYMBADQRITAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFNO3/c1-24-16(22)9-15(10-2-5-12(19)6-3-10)21-17(23)13-8-11(18)4-7-14(13)20/h2-8,15H,9H2,1H3,(H,21,23).
What are the key properties of methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 414.66 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).