(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide

C25H20ClFN2O4 — CID 68521850

IUPAC(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide
SMILESCc1ccc(/C=C(\F)Oc2ccc(O[C@H](C)C(=O)Nc3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C25H20ClFN2O4/c1-15-3-5-17(6-4-15)13-23(27)32-20-10-8-19(9-11-20)31-16(2)24(30)29-25-28-21-14-18(26)7-12-22(21)33-25/h3-14,16H,1-2H3,(H,28,29,30)/b23-13+/t16-/m1/s1
InChIKeyJUGXLDGQPKDYOO-DXRSZSRVSA-N
MW466.90 g/mol
LogP6.54
Rot. Bonds7

About (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide

(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide (PubChem CID 68521850) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide
PubChem CID68521850
Molecular FormulaC25H20ClFN2O4
Molecular Weight466.90 g/mol
Exact Mass466.11
IUPAC Name(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide
SMILESCc1ccc(/C=C(\F)Oc2ccc(O[C@H](C)C(=O)Nc3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C25H20ClFN2O4/c1-15-3-5-17(6-4-15)13-23(27)32-20-10-8-19(9-11-20)31-16(2)24(30)29-25-28-21-14-18(26)7-12-22(21)33-25/h3-14,16H,1-2H3,(H,28,29,30)/b23-13+/t16-/m1/s1
InChIKeyJUGXLDGQPKDYOO-DXRSZSRVSA-N
XLogP6.54
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide
CID 68524179
(2R)-2-[4-[(Z)-2-(4-chlorophenyl)-1-fluoroethenoxy]phenoxy]-N-(2-fluorophenyl)propanamide
CID 68766127
(2R)-N-(4-chloro-2-fluorophenyl)-2-(4-methylphenoxy)propanamide
CID 26529991
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanamide
CID 837813
2-(4-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 4943921
2-(4-methylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)propanamide
CID 118259636
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(3,5-dimethylphenoxy)acetamide
CID 22285687
2-(4-chlorophenoxy)-N-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
CID 17359055
(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-methylpropanamide
CID 68764158
(2R)-2-(4-chlorophenoxy)-N-[(4-methylphenyl)methylideneamino]propanamide
CID 903054
(2R)-2-(4-bromophenoxy)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 25474142
5-chloro-N'-[2-(4-fluorophenoxy)propanoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 46656764

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide?
The IUPAC name of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide (CID 68521850) is (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide is Cc1ccc(/C=C(\F)Oc2ccc(O[C@H](C)C(=O)Nc3nc4cc(Cl)ccc4o3)cc2)cc1.
What is the InChIKey of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide?
The InChIKey is JUGXLDGQPKDYOO-DXRSZSRVSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c1-15-3-5-17(6-4-15)13-23(27)32-20-10-8-19(9-11-20)31-16(2)24(30)29-25-28-21-14-18(26)7-12-22(21)33-25/h3-14,16H,1-2H3,(H,28,29,30)/b23-13+/t16-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide?
(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide has a molecular weight of 466.90 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide is sourced from PubChem (CID 68521850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).