(2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

C26H19ClF3N3O7 — CID 56925998

IUPAC(2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIInChI=1S/C26H19ClF3N3O7/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-16(39-26(28,29)30)5-8-19(20)33(25(32)36)23-17-6-4-15(37-2)11-21(17)40-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1
InChIKeyCHRXCASVPUATAE-CYBMUJFWSA-N
MW577.90 g/mol
LogP5.39
Rot. Bonds8

About (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 56925998) has the molecular formula C26H19ClF3N3O7 and a molecular weight of 577.90 g/mol. Its IUPAC name is (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID56925998
Molecular FormulaC26H19ClF3N3O7
Molecular Weight577.90 g/mol
Exact Mass577.09
IUPAC Name(2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIInChI=1S/C26H19ClF3N3O7/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-16(39-26(28,29)30)5-8-19(20)33(25(32)36)23-17-6-4-15(37-2)11-21(17)40-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1
InChIKeyCHRXCASVPUATAE-CYBMUJFWSA-N
XLogP5.39
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (CID 56925998) is (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1.
What is the InChIKey of (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is CHRXCASVPUATAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H19ClF3N3O7/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-16(39-26(28,29)30)5-8-19(20)33(25(32)36)23-17-6-4-15(37-2)11-21(17)40-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 577.90 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 56925998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).