2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

C26H25ClN2O3 — CID 22782315

IUPAC2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1
InChIInChI=1S/C26H25ClN2O3/c1-4-17(3)18-6-9-20(10-7-18)31-15-25(30)28-19-8-11-22(27)21(14-19)26-29-23-12-5-16(2)13-24(23)32-26/h5-14,17H,4,15H2,1-3H3,(H,28,30)
InChIKeyPZWGKQBLFJQKOT-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.99
Rot. Bonds7

About 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 22782315) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID22782315
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1
InChIInChI=1S/C26H25ClN2O3/c1-4-17(3)18-6-9-20(10-7-18)31-15-25(30)28-19-8-11-22(27)21(14-19)26-29-23-12-5-16(2)13-24(23)32-26/h5-14,17H,4,15H2,1-3H3,(H,28,30)
InChIKeyPZWGKQBLFJQKOT-UHFFFAOYSA-N
XLogP6.99
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 22782318
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 4102462
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318649
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17018342
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2721135
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 2278554
N-(6-acetamido-1,3-benzoxazol-2-yl)-2-[4-[(2S)-butan-2-yl]phenoxy]acetamide
CID 40607430
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 1048098
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide
CID 21168212
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4567482

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 22782315) is 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is CCC(C)c1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is PZWGKQBLFJQKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-4-17(3)18-6-9-20(10-7-18)31-15-25(30)28-19-8-11-22(27)21(14-19)26-29-23-12-5-16(2)13-24(23)32-26/h5-14,17H,4,15H2,1-3H3,(H,28,30).
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 6.99, 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-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 22782315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).