3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one

C13H16INO3 — CID 79788147

IUPAC3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one
SMILESCCCCOCCn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C13H16INO3/c1-2-3-7-17-8-6-15-11-9-10(14)4-5-12(11)18-13(15)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyXZKNNFNKEKHVPL-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.02
Rot. Bonds6

About 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one

3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one (PubChem CID 79788147) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one
PubChem CID79788147
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one
SMILESCCCCOCCn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C13H16INO3/c1-2-3-7-17-8-6-15-11-9-10(14)4-5-12(11)18-13(15)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyXZKNNFNKEKHVPL-UHFFFAOYSA-N
XLogP3.02
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one 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

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
2-Benzoxazolinone, 3-methyl-
CID 30846
3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
CID 720147
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2995774
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one (CID 79788147) is 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one is CCCCOCCn1c(=O)oc2ccc(I)cc21.
What is the InChIKey of 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one?
The InChIKey is XZKNNFNKEKHVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-2-3-7-17-8-6-15-11-9-10(14)4-5-12(11)18-13(15)16/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one?
3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one has a molecular weight of 361.18 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one is sourced from PubChem (CID 79788147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).