(2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid

C27H20ClF3N2O7 — CID 10483266

About (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid

(2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid (PubChem CID 10483266) has the molecular formula C27H20ClF3N2O7 and a molecular weight of 576.91 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid
• PubChem CID: 10483266
• Molecular Formula: C27H20ClF3N2O7
• Molecular Weight: 576.91 g/mol
• Exact Mass: 576.09
• IUPAC Name: (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid
• SMILES: COc1ccc2c(-n3c(C)c(Oc4cc(O[C@@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc43)noc2c1
• InChI: InChI=1S/C27H20ClF3N2O7/c1-13-24(38-23-12-16(5-8-20(23)28)37-14(2)26(34)35)19-10-17(39-27(29,30)31)6-9-21(19)33(13)25-18-7-4-15(36-3)11-22(18)40-32-25/h4-12,14H,1-3H3,(H,34,35)/t14-/m0/s1
• InChIKey: DAHCMYPHKXGVJK-AWEZNQCLSA-N
• XLogP: 7.28
• TPSA: 105.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid (CID 10483266) is (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid is COc1ccc2c(-n3c(C)c(Oc4cc(O[C@@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc43)noc2c1.

What is the InChIKey of (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid?

The InChIKey is DAHCMYPHKXGVJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H20ClF3N2O7/c1-13-24(38-23-12-16(5-8-20(23)28)37-14(2)26(34)35)19-10-17(39-27(29,30)31)6-9-21(19)33(13)25-18-7-4-15(36-3)11-22(18)40-32-25/h4-12,14H,1-3H3,(H,34,35)/t14-/m0/s1.

What are the key properties of (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid?

(2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid has a molecular weight of 576.91 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-chloro-3-[1-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 10483266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).