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

C24H18ClFN2O4 — CID 68524179

IUPAC(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide
SMILESC[C@@H](Oc1ccc(OC(F)=Cc2ccccc2)cc1)C(=O)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H18ClFN2O4/c1-15(23(29)28-24-27-20-14-17(25)7-12-21(20)32-24)30-18-8-10-19(11-9-18)31-22(26)13-16-5-3-2-4-6-16/h2-15H,1H3,(H,27,28,29)/t15-/m1/s1
InChIKeyVFQDOVKDGAUEHM-OAHLLOKOSA-N
MW452.87 g/mol
LogP6.23
Rot. Bonds7

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

(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide (PubChem CID 68524179) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide
PubChem CID68524179
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide
SMILESC[C@@H](Oc1ccc(OC(F)=Cc2ccccc2)cc1)C(=O)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H18ClFN2O4/c1-15(23(29)28-24-27-20-14-17(25)7-12-21(20)32-24)30-18-8-10-19(11-9-18)31-22(26)13-16-5-3-2-4-6-16/h2-15H,1H3,(H,27,28,29)/t15-/m1/s1
InChIKeyVFQDOVKDGAUEHM-OAHLLOKOSA-N
XLogP6.23
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 56.23
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-[(Z)-1-fluoro-2-(4-methylphenyl)ethenoxy]phenoxy]propanamide
CID 68521850
(2R)-2-[4-[(Z)-2-(4-chlorophenyl)-1-fluoroethenoxy]phenoxy]-N-(2-fluorophenyl)propanamide
CID 68766127
2-(4-chlorophenoxy)-N-phenylpropanamide
CID 4943865
2-(4-methylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)propanamide
CID 118259636
(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)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
CID 9323078
(2S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-phenoxypropanamide
CID 92869531
(2R)-N-(1H-benzimidazol-2-yl)-2-(4-chlorophenoxy)propanamide
CID 2089424
2-(2-bromophenoxy)-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 17172262
(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide
CID 92771917
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-phenoxypropanamide
CID 86930482

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide?
The IUPAC name of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide (CID 68524179) is (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide is C[C@@H](Oc1ccc(OC(F)=Cc2ccccc2)cc1)C(=O)Nc1nc2cc(Cl)ccc2o1.
What is the InChIKey of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide?
The InChIKey is VFQDOVKDGAUEHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-15(23(29)28-24-27-20-14-17(25)7-12-21(20)32-24)30-18-8-10-19(11-9-18)31-22(26)13-16-5-3-2-4-6-16/h2-15H,1H3,(H,27,28,29)/t15-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide?
(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide has a molecular weight of 452.87 g/mol, XLogP of 6.23, 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-(1-fluoro-2-phenylethenoxy)phenoxy]propanamide is sourced from PubChem (CID 68524179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).