N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide

C23H17ClF2N2O3 — CID 30308293

IUPACN-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide
SMILESCC(C)(Oc1ccccc1)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C23H17ClF2N2O3/c1-23(2,31-14-6-4-3-5-7-14)22(29)27-13-8-9-20-19(10-13)28-21(30-20)15-11-17(25)18(26)12-16(15)24/h3-12H,1-2H3,(H,27,29)
InChIKeyQAEFZTWQLGWXAN-UHFFFAOYSA-N
MW442.85 g/mol
LogP6.22
Rot. Bonds5

About N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide

N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide (PubChem CID 30308293) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide
PubChem CID30308293
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC NameN-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide
SMILESCC(C)(Oc1ccccc1)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C23H17ClF2N2O3/c1-23(2,31-14-6-4-3-5-7-14)22(29)27-13-8-9-20-19(10-13)28-21(30-20)15-11-17(25)18(26)12-16(15)24/h3-12H,1-2H3,(H,27,29)
InChIKeyQAEFZTWQLGWXAN-UHFFFAOYSA-N
XLogP6.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 4208368
2-(4-bromophenoxy)-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 43902672
2-(4-bromophenoxy)-N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 43902670
2-(4-chlorophenoxy)-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17110968
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308147
2-(4-chlorophenoxy)-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 1256741
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methyl-2-phenoxypropanamide
CID 30308653
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-methyl-2-phenoxypropanamide
CID 30308165
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308
2-(4-chlorophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17163407
2-methyl-2-phenoxy-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 30308084

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide?
The IUPAC name of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide (CID 30308293) is N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide.
What is the SMILES notation for N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide?
The canonical SMILES for N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide is CC(C)(Oc1ccccc1)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1.
What is the InChIKey of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide?
The InChIKey is QAEFZTWQLGWXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c1-23(2,31-14-6-4-3-5-7-14)22(29)27-13-8-9-20-19(10-13)28-21(30-20)15-11-17(25)18(26)12-16(15)24/h3-12H,1-2H3,(H,27,29).
What are the key properties of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide?
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide has a molecular weight of 442.85 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide is sourced from PubChem (CID 30308293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).