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

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Related Compounds

Methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
CID 44589469
Methyl 2-[[3-[[4-(4-ethylphenoxy)phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
CID 44589471
5-methoxy-3-(3-methoxy-benzyl)-3H-benzooxazol-2-one
CID 52948720
Methyl 2-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 54436939
methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59821003
2-Oxo-3-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1,3-benzoxazol-5-yl acetate
CID 56693506
5-Methoxy-3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-1,3-benzoxazol-2-one
CID 132463701
[2-[4-(5-Methoxy-2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 132464591
2-[[1-(2-Benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid
CID 18351626
Methyl (1-(2-(diphenylmethoxy)ethyl)indoline-4-yloxy)acetate
CID 20708402
5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one
CID 23294533
Methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate
CID 54229719

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).