3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one

C15H11BrINO3 — CID 79783341

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
SMILESCOc1ccc(Br)cc1Cn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C15H11BrINO3/c1-20-13-4-2-10(16)6-9(13)8-18-12-7-11(17)3-5-14(12)21-15(18)19/h2-7H,8H2,1H3
InChIKeyVTTPCIJNXWGTQS-UHFFFAOYSA-N
MW460.07 g/mol
LogP4.02
Rot. Bonds3

About 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one

3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one (PubChem CID 79783341) has the molecular formula C15H11BrINO3 and a molecular weight of 460.07 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
PubChem CID79783341
Molecular FormulaC15H11BrINO3
Molecular Weight460.07 g/mol
Exact Mass458.90
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
SMILESCOc1ccc(Br)cc1Cn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C15H11BrINO3/c1-20-13-4-2-10(16)6-9(13)8-18-12-7-11(17)3-5-14(12)21-15(18)19/h2-7H,8H2,1H3
InChIKeyVTTPCIJNXWGTQS-UHFFFAOYSA-N
XLogP4.02
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
CID 62019739
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
2-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)ethanamine
CID 115816754
3-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769907
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one
CID 112592613
1-[(5-bromo-2-methoxyphenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79784796
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one (CID 79783341) is 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one is COc1ccc(Br)cc1Cn1c(=O)oc2ccc(I)cc21.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one?
The InChIKey is VTTPCIJNXWGTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrINO3/c1-20-13-4-2-10(16)6-9(13)8-18-12-7-11(17)3-5-14(12)21-15(18)19/h2-7H,8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one?
3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one has a molecular weight of 460.07 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one is sourced from PubChem (CID 79783341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).