3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid

C30H34F3NO5 — CID 59529558

About 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid

3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid (PubChem CID 59529558) has the molecular formula C30H34F3NO5 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid
• PubChem CID: 59529558
• Molecular Formula: C30H34F3NO5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.24
• IUPAC Name: 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid
• SMILES: CC(C)CC(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)oc1C(C)C
• InChI: InChI=1S/C30H34F3NO5/c1-18(2)16-26(38-23-12-8-21(9-13-23)29(37)34(5)15-14-27(35)36)24-17-25(39-28(24)19(3)4)20-6-10-22(11-7-20)30(31,32)33/h6-13,17-19,26H,14-16H2,1-5H3,(H,35,36)
• InChIKey: FQKQJFOEEIEKLS-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid (CID 59529558) is 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid is CC(C)CC(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)oc1C(C)C.

What is the InChIKey of 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid?

The InChIKey is FQKQJFOEEIEKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO5/c1-18(2)16-26(38-23-12-8-21(9-13-23)29(37)34(5)15-14-27(35)36)24-17-25(39-28(24)19(3)4)20-6-10-22(11-7-20)30(31,32)33/h6-13,17-19,26H,14-16H2,1-5H3,(H,35,36).

What are the key properties of 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid?

3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid has a molecular weight of 545.60 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[4-[3-methyl-1-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]butoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).