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

C25H21Cl3N2O3 — CID 3386138

IUPACN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4Cl)c3)nc2c1
InChIInChI=1S/C25H21Cl3N2O3/c1-3-14(2)15-5-8-23-21(10-15)30-25(33-23)16-4-7-18(27)20(11-16)29-24(31)13-32-22-9-6-17(26)12-19(22)28/h4-12,14H,3,13H2,1-2H3,(H,29,31)
InChIKeyRECIWDPQNZSRAR-UHFFFAOYSA-N
MW503.81 g/mol
LogP7.99
Rot. Bonds7

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

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 3386138) has the molecular formula C25H21Cl3N2O3 and a molecular weight of 503.81 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID3386138
Molecular FormulaC25H21Cl3N2O3
Molecular Weight503.81 g/mol
Exact Mass502.06
IUPAC NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4Cl)c3)nc2c1
InChIInChI=1S/C25H21Cl3N2O3/c1-3-14(2)15-5-8-23-21(10-15)30-25(33-23)16-4-7-18(27)20(11-16)29-24(31)13-32-22-9-6-17(26)12-19(22)28/h4-12,14H,3,13H2,1-2H3,(H,29,31)
InChIKeyRECIWDPQNZSRAR-UHFFFAOYSA-N
XLogP7.99
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.81
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butan-2-ylphenoxy)-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23096495
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 2271656
2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide
CID 2067139
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4632539
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 27235913
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17110485
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5218321
N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 2065779
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide
CID 4691851
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 3996147
5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide
CID 4254210
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide
CID 4175416

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide (CID 3386138) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4Cl)c3)nc2c1.
What is the InChIKey of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is RECIWDPQNZSRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N2O3/c1-3-14(2)15-5-8-23-21(10-15)30-25(33-23)16-4-7-18(27)20(11-16)29-24(31)13-32-22-9-6-17(26)12-19(22)28/h4-12,14H,3,13H2,1-2H3,(H,29,31).
What are the key properties of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 503.81 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 3386138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).