methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate

C24H20INO5 — CID 44589470

IUPACmethyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2oc(=O)n(Cc3ccc(Cc4ccc(I)cc4)cc3)c2c1
InChIInChI=1S/C24H20INO5/c1-29-23(27)15-30-20-10-11-22-21(13-20)26(24(28)31-22)14-18-4-2-16(3-5-18)12-17-6-8-19(25)9-7-17/h2-11,13H,12,14-15H2,1H3
InChIKeyOWKLTIBEGRQESH-UHFFFAOYSA-N
MW529.33 g/mol
LogP4.39
Rot. Bonds7

About methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate

methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate (PubChem CID 44589470) has the molecular formula C24H20INO5 and a molecular weight of 529.33 g/mol. Its IUPAC name is methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
PubChem CID44589470
Molecular FormulaC24H20INO5
Molecular Weight529.33 g/mol
Exact Mass529.04
IUPAC Namemethyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2oc(=O)n(Cc3ccc(Cc4ccc(I)cc4)cc3)c2c1
InChIInChI=1S/C24H20INO5/c1-29-23(27)15-30-20-10-11-22-21(13-20)26(24(28)31-22)14-18-4-2-16(3-5-18)12-17-6-8-19(25)9-7-17/h2-11,13H,12,14-15H2,1H3
InChIKeyOWKLTIBEGRQESH-UHFFFAOYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate 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 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate (CID 44589470) is methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate is COC(=O)COc1ccc2oc(=O)n(Cc3ccc(Cc4ccc(I)cc4)cc3)c2c1.
What is the InChIKey of methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
The InChIKey is OWKLTIBEGRQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20INO5/c1-29-23(27)15-30-20-10-11-22-21(13-20)26(24(28)31-22)14-18-4-2-16(3-5-18)12-17-6-8-19(25)9-7-17/h2-11,13H,12,14-15H2,1H3.
What are the key properties of methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate has a molecular weight of 529.33 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[4-[(4-iodophenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate is sourced from PubChem (CID 44589470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).