N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide

C27H21ClN2O3 — CID 17110936

IUPACN-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1C
InChIInChI=1S/C27H21ClN2O3/c1-16-6-3-11-24(17(16)2)32-15-26(31)29-18-12-13-25-23(14-18)30-27(33-25)21-9-4-8-20-19(21)7-5-10-22(20)28/h3-14H,15H2,1-2H3,(H,29,31)
InChIKeyKDBLFCCUSJNUEC-UHFFFAOYSA-N
MW456.93 g/mol
LogP6.94
Rot. Bonds5

About N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 17110936) has the molecular formula C27H21ClN2O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide
PubChem CID17110936
Molecular FormulaC27H21ClN2O3
Molecular Weight456.93 g/mol
Exact Mass456.12
IUPAC NameN-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1C
InChIInChI=1S/C27H21ClN2O3/c1-16-6-3-11-24(17(16)2)32-15-26(31)29-18-12-13-25-23(14-18)30-27(33-25)21-9-4-8-20-19(21)7-5-10-22(20)28/h3-14H,15H2,1-2H3,(H,29,31)
InChIKeyKDBLFCCUSJNUEC-UHFFFAOYSA-N
XLogP6.94
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2-methylphenoxy)acetamide
CID 21213263
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318807
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 21213274
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 2278554
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 21213278
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-1-yloxyacetamide
CID 21214904
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 21213469
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide
CID 17117236
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
2-(4-methoxyphenoxy)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348668
N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1323035
2-(4-ethylphenoxy)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
CID 4595683

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide (CID 17110936) is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1C.
What is the InChIKey of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide?
The InChIKey is KDBLFCCUSJNUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O3/c1-16-6-3-11-24(17(16)2)32-15-26(31)29-18-12-13-25-23(14-18)30-27(33-25)21-9-4-8-20-19(21)7-5-10-22(20)28/h3-14H,15H2,1-2H3,(H,29,31).
What are the key properties of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide?
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 456.93 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 17110936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).