3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide

C23H33IN2O5 — CID 122430487

IUPAC3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1-c1noc(C(=O)NCCO)c1I
InChIInChI=1S/C23H33IN2O5/c1-5-7-11-29-18-14-19(30-12-8-6-2)17(13-16(18)15(3)4)21-20(24)22(31-26-21)23(28)25-9-10-27/h13-15,27H,5-12H2,1-4H3,(H,25,28)
InChIKeySIJWMJNOBCPHPH-UHFFFAOYSA-N
MW544.43 g/mol
LogP5.15
Rot. Bonds13

About 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide

3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide (PubChem CID 122430487) has the molecular formula C23H33IN2O5 and a molecular weight of 544.43 g/mol. Its IUPAC name is 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide
PubChem CID122430487
Molecular FormulaC23H33IN2O5
Molecular Weight544.43 g/mol
Exact Mass544.14
IUPAC Name3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1-c1noc(C(=O)NCCO)c1I
InChIInChI=1S/C23H33IN2O5/c1-5-7-11-29-18-14-19(30-12-8-6-2)17(13-16(18)15(3)4)21-20(24)22(31-26-21)23(28)25-9-10-27/h13-15,27H,5-12H2,1-4H3,(H,25,28)
InChIKeySIJWMJNOBCPHPH-UHFFFAOYSA-N
XLogP5.15
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-iodo-1,2-oxazole-5-carbonyl chloride
CID 122430004
N-ethyl-4-iodo-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1,2-oxazole-5-carboxamide
CID 134166507
ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate
CID 71110462
5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
CID 122430033
4-butoxy-3-chloro-5-ethoxy-N-(2-hydroxyethyl)benzamide
CID 78783545
5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
CID 122430048
N-(3-butoxypropyl)-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 30103284
4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
CID 50876538
5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 70895951
4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 71272950
[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate
CID 71238844
4-butoxy-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 78800293

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide (CID 122430487) is 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide is CCCCOc1cc(OCCCC)c(C(C)C)cc1-c1noc(C(=O)NCCO)c1I.
What is the InChIKey of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide?
The InChIKey is SIJWMJNOBCPHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33IN2O5/c1-5-7-11-29-18-14-19(30-12-8-6-2)17(13-16(18)15(3)4)21-20(24)22(31-26-21)23(28)25-9-10-27/h13-15,27H,5-12H2,1-4H3,(H,25,28).
What are the key properties of 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide?
3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide has a molecular weight of 544.43 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-(2-hydroxyethyl)-4-iodo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 122430487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).