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

C18H17BrClNO4 — CID 55369954

IUPACmethyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(OC)ccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClNO4/c1-24-13-7-8-15(19)14(9-13)18(23)21-16(10-17(22)25-2)11-3-5-12(20)6-4-11/h3-9,16H,10H2,1-2H3,(H,21,23)
InChIKeyDTLOHCZRVRFPTP-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.15
Rot. Bonds6

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

methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 55369954) has the molecular formula C18H17BrClNO4 and a molecular weight of 426.69 g/mol. Its IUPAC name is methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID55369954
Molecular FormulaC18H17BrClNO4
Molecular Weight426.69 g/mol
Exact Mass425.00
IUPAC Namemethyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(OC)ccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClNO4/c1-24-13-7-8-15(19)14(9-13)18(23)21-16(10-17(22)25-2)11-3-5-12(20)6-4-11/h3-9,16H,10H2,1-2H3,(H,21,23)
InChIKeyDTLOHCZRVRFPTP-UHFFFAOYSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
2-bromo-N-(2-chloro-1-phenylethyl)-5-methoxybenzamide
CID 114300077
methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369862
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 8752261
2-bromo-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 27646500
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7291163

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate (CID 55369954) is methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1cc(OC)ccc1Br)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is DTLOHCZRVRFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4/c1-24-13-7-8-15(19)14(9-13)18(23)21-16(10-17(22)25-2)11-3-5-12(20)6-4-11/h3-9,16H,10H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 426.69 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55369954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).