(2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide

C29H22ClFN2O4 — CID 155664915

About (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide

(2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide (PubChem CID 155664915) has the molecular formula C29H22ClFN2O4 and a molecular weight of 516.96 g/mol. Its IUPAC name is (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide
• PubChem CID: 155664915
• Molecular Formula: C29H22ClFN2O4
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.13
• IUPAC Name: (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide
• SMILES: C[C@@H](Oc1ccccc1-c1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccc(F)cc1
• InChI: InChI=1S/C29H22ClFN2O4/c1-18(28(34)33(2)22-12-10-21(31)11-13-22)35-26-6-4-3-5-24(26)19-7-14-23(15-8-19)36-29-32-25-16-9-20(30)17-27(25)37-29/h3-18H,1-2H3/t18-/m1/s1
• InChIKey: UUDNWISKIJZRMQ-GOSISDBHSA-N
• XLogP: 7.51
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide?

The IUPAC name of (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide (CID 155664915) is (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide.

What is the SMILES notation for (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide?

The canonical SMILES for (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide is C[C@@H](Oc1ccccc1-c1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccc(F)cc1.

What is the InChIKey of (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide?

The InChIKey is UUDNWISKIJZRMQ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H22ClFN2O4/c1-18(28(34)33(2)22-12-10-21(31)11-13-22)35-26-6-4-3-5-24(26)19-7-14-23(15-8-19)36-29-32-25-16-9-20(30)17-27(25)37-29/h3-18H,1-2H3/t18-/m1/s1.

What are the key properties of (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide?

(2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide has a molecular weight of 516.96 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]phenoxy]-N-(4-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 155664915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).