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

C23H17ClF2N2O3 — CID 21214900

IUPACN-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1C
InChIInChI=1S/C23H17ClF2N2O3/c1-12-3-5-15(7-13(12)2)30-11-22(29)27-14-4-6-21-20(8-14)28-23(31-21)16-9-18(25)19(26)10-17(16)24/h3-10H,11H2,1-2H3,(H,27,29)
InChIKeyFWEISJNVQVHOPR-UHFFFAOYSA-N
MW442.85 g/mol
LogP6.06
Rot. Bonds5

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

N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 21214900) 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-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID21214900
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC NameN-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1C
InChIInChI=1S/C23H17ClF2N2O3/c1-12-3-5-15(7-13(12)2)30-11-22(29)27-14-4-6-21-20(8-14)28-23(31-21)16-9-18(25)19(26)10-17(16)24/h3-10H,11H2,1-2H3,(H,27,29)
InChIKeyFWEISJNVQVHOPR-UHFFFAOYSA-N
XLogP6.06
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 ≤ 56.06
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

N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 23798841
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 4102462
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 1327247
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-1-yloxyacetamide
CID 21214904
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3382026
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 21214903
2-(4-bromophenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241506
2-(4-methoxyphenoxy)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348668
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 21213274
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2721135
N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1323035

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide (CID 21214900) is N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1C.
What is the InChIKey of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is FWEISJNVQVHOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c1-12-3-5-15(7-13(12)2)30-11-22(29)27-14-4-6-21-20(8-14)28-23(31-21)16-9-18(25)19(26)10-17(16)24/h3-10H,11H2,1-2H3,(H,27,29).
What are the key properties of N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide?
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 442.85 g/mol, XLogP of 6.06, 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-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 21214900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).