3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride

C21H27ClINO4 — CID 122430004

IUPAC3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1-c1noc(C(=O)Cl)c1I
InChIInChI=1S/C21H27ClINO4/c1-5-7-9-26-16-12-17(27-10-8-6-2)15(11-14(16)13(3)4)19-18(23)20(21(22)25)28-24-19/h11-13H,5-10H2,1-4H3
InChIKeyLDFKEUDVAKILGN-UHFFFAOYSA-N
MW519.81 g/mol
LogP6.81
Rot. Bonds11

About 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride

3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride (PubChem CID 122430004) has the molecular formula C21H27ClINO4 and a molecular weight of 519.81 g/mol. Its IUPAC name is 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride
PubChem CID122430004
Molecular FormulaC21H27ClINO4
Molecular Weight519.81 g/mol
Exact Mass519.07
IUPAC Name3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1-c1noc(C(=O)Cl)c1I
InChIInChI=1S/C21H27ClINO4/c1-5-7-9-26-16-12-17(27-10-8-6-2)15(11-14(16)13(3)4)19-18(23)20(21(22)25)28-24-19/h11-13H,5-10H2,1-4H3
InChIKeyLDFKEUDVAKILGN-UHFFFAOYSA-N
XLogP6.81
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride?
The IUPAC name of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride (CID 122430004) is 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride.
What is the SMILES notation for 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride?
The canonical SMILES for 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride is CCCCOc1cc(OCCCC)c(C(C)C)cc1-c1noc(C(=O)Cl)c1I.
What is the InChIKey of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride?
The InChIKey is LDFKEUDVAKILGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClINO4/c1-5-7-9-26-16-12-17(27-10-8-6-2)15(11-14(16)13(3)4)19-18(23)20(21(22)25)28-24-19/h11-13H,5-10H2,1-4H3.
What are the key properties of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride?
3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride has a molecular weight of 519.81 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride is sourced from PubChem (CID 122430004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).