methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate

C17H14F2INO4 — CID 25150855

IUPACmethyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O
InChIInChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
InChIKeyZMRRBWRMQPQQAN-UHFFFAOYSA-N
MW461.20 g/mol
LogP3.23
Rot. Bonds5

About methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate

methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate (PubChem CID 25150855) has the molecular formula C17H14F2INO4 and a molecular weight of 461.20 g/mol. Its IUPAC name is methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate
PubChem CID25150855
Molecular FormulaC17H14F2INO4
Molecular Weight461.20 g/mol
Exact Mass460.99
IUPAC Namemethyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O
InChIInChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
InChIKeyZMRRBWRMQPQQAN-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate (CID 25150855) is methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate is COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O.
What is the InChIKey of methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate?
The InChIKey is ZMRRBWRMQPQQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24).
What are the key properties of methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate?
methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate has a molecular weight of 461.20 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]propanoate is sourced from PubChem (CID 25150855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).