methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate

C17H15ClINO3 — CID 52655224

IUPACmethyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(I)cc1
InChIInChI=1S/C17H15ClINO3/c1-23-16(21)11-20(10-12-2-6-14(18)7-3-12)17(22)13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3
InChIKeyBHCXBOXAANNESR-UHFFFAOYSA-N
MW443.67 g/mol
LogP3.76
Rot. Bonds5

About methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate

methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate (PubChem CID 52655224) has the molecular formula C17H15ClINO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
PubChem CID52655224
Molecular FormulaC17H15ClINO3
Molecular Weight443.67 g/mol
Exact Mass442.98
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(I)cc1
InChIInChI=1S/C17H15ClINO3/c1-23-16(21)11-20(10-12-2-6-14(18)7-3-12)17(22)13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3
InChIKeyBHCXBOXAANNESR-UHFFFAOYSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate 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 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942
methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate
CID 55802568
methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate
CID 59417530
methyl 2-[(4-iodobenzoyl)-methylamino]acetate
CID 43407349
methyl 2-[[2-(4-chlorophenyl)acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952798
methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate
CID 71859445
methyl 2-[ethyl-[(4-iodophenyl)methyl]amino]acetate
CID 65477944
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 2-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]acetate
CID 43409765
methyl 2-[(4-aminobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952978
methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate
CID 87005816
methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate
CID 55803002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate (CID 52655224) is methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate is COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(I)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate?
The InChIKey is BHCXBOXAANNESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO3/c1-23-16(21)11-20(10-12-2-6-14(18)7-3-12)17(22)13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate?
methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate has a molecular weight of 443.67 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate is sourced from PubChem (CID 52655224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).