2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide

C25H23IN2O3 — CID 21167958

IUPAC2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1
InChIInChI=1S/C25H23IN2O3/c1-3-16(2)17-7-10-21(11-8-17)30-15-24(29)27-20-9-12-23-22(14-20)28-25(31-23)18-5-4-6-19(26)13-18/h4-14,16H,3,15H2,1-2H3,(H,27,29)
InChIKeyHNEMAJKPSSQCDM-UHFFFAOYSA-N
MW526.37 g/mol
LogP6.63
Rot. Bonds7

About 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide

2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 21167958) has the molecular formula C25H23IN2O3 and a molecular weight of 526.37 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID21167958
Molecular FormulaC25H23IN2O3
Molecular Weight526.37 g/mol
Exact Mass526.08
IUPAC Name2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1
InChIInChI=1S/C25H23IN2O3/c1-3-16(2)17-7-10-21(11-8-17)30-15-24(29)27-20-9-12-23-22(14-20)28-25(31-23)18-5-4-6-19(26)13-18/h4-14,16H,3,15H2,1-2H3,(H,27,29)
InChIKeyHNEMAJKPSSQCDM-UHFFFAOYSA-N
XLogP6.63
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide
CID 21168212
2-(4-methoxyphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092669
2-(4-chlorophenoxy)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2286309
2-(4-iodophenoxy)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 15993120
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656
2-(4-ethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1323526
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998
2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23096495
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 27235913
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 1336278
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-(4-tert-butylphenoxy)acetamide
CID 21211486
2-(4-tert-butylphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092662

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide (CID 21167958) is 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide is CCC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is HNEMAJKPSSQCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN2O3/c1-3-16(2)17-7-10-21(11-8-17)30-15-24(29)27-20-9-12-23-22(14-20)28-25(31-23)18-5-4-6-19(26)13-18/h4-14,16H,3,15H2,1-2H3,(H,27,29).
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 526.37 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 21167958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).