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

C29H25BrN2O3 — CID 21168212

IUPACN-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1
InChIInChI=1S/C29H25BrN2O3/c1-3-18(2)19-10-13-21(14-11-19)34-17-28(33)31-20-12-15-27-26(16-20)32-29(35-27)24-8-4-7-23-22(24)6-5-9-25(23)30/h4-16,18H,3,17H2,1-2H3,(H,31,33)
InChIKeyMYMLNKPQEUINLK-UHFFFAOYSA-N
MW529.43 g/mol
LogP7.94
Rot. Bonds7

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

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide (PubChem CID 21168212) has the molecular formula C29H25BrN2O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide
PubChem CID21168212
Molecular FormulaC29H25BrN2O3
Molecular Weight529.43 g/mol
Exact Mass528.10
IUPAC NameN-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1
InChIInChI=1S/C29H25BrN2O3/c1-3-18(2)19-10-13-21(14-11-19)34-17-28(33)31-20-12-15-27-26(16-20)32-29(35-27)24-8-4-7-23-22(24)6-5-9-25(23)30/h4-16,18H,3,17H2,1-2H3,(H,31,33)
InChIKeyMYMLNKPQEUINLK-UHFFFAOYSA-N
XLogP7.94
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 21167958
2-(4-ethylphenoxy)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
CID 4595683
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 4102462
2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 22782315
2-(4-methoxyphenoxy)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348668
2-(4-butan-2-ylphenoxy)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 22782534
N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1323035
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
2-(4-butan-2-ylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 22776102
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4634186
2-(4-methoxyphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092669
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-(4-tert-butylphenoxy)acetamide
CID 21211486

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide?
The IUPAC name of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide (CID 21168212) is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide is CCC(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1.
What is the InChIKey of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide?
The InChIKey is MYMLNKPQEUINLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O3/c1-3-18(2)19-10-13-21(14-11-19)34-17-28(33)31-20-12-15-27-26(16-20)32-29(35-27)24-8-4-7-23-22(24)6-5-9-25(23)30/h4-16,18H,3,17H2,1-2H3,(H,31,33).
What are the key properties of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide?
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide has a molecular weight of 529.43 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide is sourced from PubChem (CID 21168212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).